# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_li0238
_database_code_depnum_ccdc_archive 'CCDC 1839498'
_audit_update_record             
;
2018-04-25 deposited with the CCDC.
2018-08-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H72 Lu2 Si6'
_chemical_formula_sum            'C42 H72 Lu2 Si6'
_chemical_formula_weight         1095.47

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Lu Lu -0.4720 5.8584 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.8651(3)
_cell_length_b                   39.2173(9)
_cell_length_c                   12.3474(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.598(3)
_cell_angle_gamma                90
_cell_volume                     4772.1(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    24021
_cell_measurement_theta_min      2.067
_cell_measurement_theta_max      25.084

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_F_000             2200
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    4.291
_shelx_estimated_absorpt_T_min   0.272
_shelx_estimated_absorpt_T_max   0.547
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.2449
_exptl_absorpt_correction_T_max  0.5579
_exptl_absorpt_process_details   'X-Area and X-Red (STOE & Cie, 2002)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'area detector'
_diffrn_detector_area_resol_mean 6.67
_diffrn_reflns_number            24021
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.067
_diffrn_reflns_theta_max         25.084
_diffrn_reflns_theta_full        25.084
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             8445
_reflns_number_gt                7340
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'X-Area (STOE & Cie, 2002)'
_computing_cell_refinement       'X-Area (STOE & Cie, 2002)'
_computing_data_reduction        'X-Area and X-Red (STOE & Cie, 2002)'
_computing_structure_solution    'SIR-97 (Altamore et al., 1997)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    'Diamond (Brandenburg et al., 1999)'
_computing_publication_material  'SHELXL-2016/4 (Sheldrick, 2016)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0331P)²+3.2875P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2016/4 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.00082(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         8445
_refine_ls_number_parameters     470
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0322
_refine_ls_wR_factor_ref         0.0661
_refine_ls_wR_factor_gt          0.0643
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5821(4) 0.03990(11) 0.3434(3) 0.0250(9) Uani 1 1 d . . . . .
C2 C 0.7182(4) 0.03048(11) 0.3728(4) 0.0250(9) Uani 1 1 d . . . . .
H1 H 0.742537 0.009558 0.340068 0.030 Uiso 1 1 calc R U . . .
C3 C 0.8263(4) 0.04410(11) 0.4376(4) 0.0259(9) Uani 1 1 d . . . . .
H2 H 0.902309 0.029186 0.440592 0.031 Uiso 1 1 calc R U . . .
C4 C 0.8524(4) 0.07382(12) 0.4993(4) 0.0265(9) Uani 1 1 d . . . . .
C5 C 0.7690(5) 0.10209(12) 0.5228(4) 0.0299(10) Uani 1 1 d . . . . .
H3 H 0.815530 0.118149 0.568503 0.036 Uiso 1 1 calc R U . . .
C6 C 0.6356(5) 0.11246(12) 0.4959(4) 0.0297(10) Uani 1 1 d . . . . .
H4 H 0.615256 0.134337 0.523957 0.036 Uiso 1 1 calc R U . . .
C7 C 0.5244(4) 0.09772(12) 0.4365(4) 0.0306(10) Uani 1 1 d . . . . .
H5 H 0.444464 0.111089 0.440152 0.037 Uiso 1 1 calc R U . . .
C8 C 0.5030(4) 0.06845(12) 0.3739(4) 0.0290(10) Uani 1 1 d . . . . .
H6 H 0.412678 0.067232 0.343897 0.035 Uiso 1 1 calc R U . . .
C9 C 0.3829(9) -0.0186(2) 0.3359(6) 0.087(3) Uani 1 1 d . . . . .
H9 H 0.332535 -0.034838 0.289148 0.104 Uiso 1 1 calc R U . . .
H7 H 0.318812 -0.004718 0.375408 0.104 Uiso 1 1 calc R U . . .
H8 H 0.442577 -0.031023 0.387672 0.104 Uiso 1 1 calc R U . . .
C10 C 0.5965(7) -0.0176(2) 0.1717(7) 0.076(2) Uani 1 1 d . . . . .
H10 H 0.663183 -0.003155 0.137229 0.091 Uiso 1 1 calc R U . . .
H12 H 0.541730 -0.029705 0.115783 0.091 Uiso 1 1 calc R U . . .
H11 H 0.643827 -0.034188 0.219258 0.091 Uiso 1 1 calc R U . . .
C11 C 0.3734(9) 0.0334(2) 0.1533(7) 0.092(3) Uani 1 1 d . . . . .
H14 H 0.429373 0.047941 0.108843 0.110 Uiso 1 1 calc R U . . .
H13 H 0.310060 0.047511 0.192432 0.110 Uiso 1 1 calc R U . . .
H15 H 0.322303 0.017265 0.106424 0.110 Uiso 1 1 calc R U . . .
C12 C 1.0778(8) 0.11840(17) 0.6108(8) 0.088(3) Uani 1 1 d . . . . .
H18 H 1.168180 0.117549 0.647116 0.106 Uiso 1 1 calc R U . . .
H16 H 1.012233 0.127030 0.661458 0.106 Uiso 1 1 calc R U . . .
H17 H 1.079744 0.133582 0.547877 0.106 Uiso 1 1 calc R U . . .
C13 C 1.0271(6) 0.04760(18) 0.6879(5) 0.0548(16) Uani 1 1 d . . . . .
H20 H 1.117894 0.047495 0.723628 0.066 Uiso 1 1 calc R U . . .
H21 H 1.001842 0.024306 0.666563 0.066 Uiso 1 1 calc R U . . .
H19 H 0.961499 0.056465 0.738098 0.066 Uiso 1 1 calc R U . . .
C14 C 1.1551(6) 0.0587(2) 0.4742(6) 0.073(2) Uani 1 1 d . . . . .
H23 H 1.244350 0.058341 0.512460 0.088 Uiso 1 1 calc R U . . .
H22 H 1.158588 0.073599 0.410538 0.088 Uiso 1 1 calc R U . . .
H24 H 1.130316 0.035591 0.450941 0.088 Uiso 1 1 calc R U . . .
C15 C 0.8384(4) 0.10184(11) 0.1505(3) 0.0222(9) Uani 1 1 d . . . . .
C16 C 0.6973(4) 0.10999(11) 0.1310(3) 0.0224(9) Uani 1 1 d . . . . .
H25 H 0.658301 0.096853 0.072926 0.027 Uiso 1 1 calc R U . . .
C17 C 0.5988(4) 0.13261(11) 0.1752(3) 0.0208(8) Uani 1 1 d . . . . .
H26 H 0.509056 0.124150 0.164075 0.025 Uiso 1 1 calc R U . . .
C18 C 0.6013(4) 0.16422(11) 0.2310(3) 0.0234(9) Uani 1 1 d . . . . .
C19 C 0.7159(4) 0.18227(12) 0.2751(4) 0.0258(9) Uani 1 1 d . . . . .
H27 H 0.698377 0.205813 0.285951 0.031 Uiso 1 1 calc R U . . .
C20 C 0.8481(4) 0.17296(12) 0.3060(4) 0.0284(10) Uani 1 1 d . . . . .
H28 H 0.896089 0.191198 0.340791 0.034 Uiso 1 1 calc R U . . .
C21 C 0.9291(4) 0.14371(12) 0.2991(4) 0.0273(10) Uani 1 1 d . . . . .
H29 H 1.000814 0.143271 0.353153 0.033 Uiso 1 1 calc R U . . .
C22 C 0.9295(4) 0.11501(12) 0.2317(4) 0.0260(9) Uani 1 1 d . . . . .
H30 H 1.008448 0.101374 0.243023 0.031 Uiso 1 1 calc R U . . .
C23 C 1.0753(5) 0.08277(13) 0.0053(4) 0.0361(11) Uani 1 1 d . . . . .
H32 H 1.054135 0.098281 -0.055312 0.043 Uiso 1 1 calc R U . . .
H33 H 1.125628 0.063062 -0.020627 0.043 Uiso 1 1 calc R U . . .
H31 H 1.130726 0.094732 0.061192 0.043 Uiso 1 1 calc R U . . .
C24 C 0.9598(6) 0.02994(14) 0.1493(5) 0.0455(13) Uani 1 1 d . . . . .
H36 H 0.877359 0.020085 0.177764 0.055 Uiso 1 1 calc R U . . .
H34 H 1.021482 0.036896 0.209736 0.055 Uiso 1 1 calc R U . . .
H35 H 1.004599 0.012912 0.105132 0.055 Uiso 1 1 calc R U . . .
C25 C 0.7912(5) 0.05474(14) -0.0472(4) 0.0404(12) Uani 1 1 d . . . . .
H37 H 0.766237 0.074602 -0.091890 0.048 Uiso 1 1 calc R U . . .
H39 H 0.709786 0.045245 -0.015998 0.048 Uiso 1 1 calc R U . . .
H38 H 0.833083 0.037423 -0.092136 0.048 Uiso 1 1 calc R U . . .
C26 C 0.2899(5) 0.15815(16) 0.2053(5) 0.0462(14) Uani 1 1 d . . . . .
H40 H 0.203845 0.169458 0.219122 0.055 Uiso 1 1 calc R U . . .
H42 H 0.293904 0.136109 0.242694 0.055 Uiso 1 1 calc R U . . .
H41 H 0.296462 0.154530 0.127154 0.055 Uiso 1 1 calc R U . . .
C27 C 0.4242(5) 0.22848(14) 0.1918(4) 0.0413(12) Uani 1 1 d . . . . .
H44 H 0.495771 0.243158 0.223827 0.050 Uiso 1 1 calc R U . . .
H43 H 0.335383 0.238641 0.203675 0.050 Uiso 1 1 calc R U . . .
H45 H 0.436270 0.226213 0.113752 0.050 Uiso 1 1 calc R U . . .
C28 C 0.4206(6) 0.19267(15) 0.4049(4) 0.0424(13) Uani 1 1 d . . . . .
H47 H 0.499103 0.205797 0.432887 0.051 Uiso 1 1 calc R U . . .
H48 H 0.418190 0.170625 0.442147 0.051 Uiso 1 1 calc R U . . .
H46 H 0.337146 0.205332 0.417693 0.051 Uiso 1 1 calc R U . . .
C29 C 0.6088(4) 0.18000(11) -0.1070(3) 0.0237(9) Uani 1 1 d . . . . .
C30 C 0.6160(4) 0.21294(11) -0.0586(3) 0.0232(9) Uani 1 1 d . . . . .
H49 H 0.531161 0.224414 -0.064877 0.028 Uiso 1 1 calc R U . . .
C31 C 0.7160(4) 0.23302(11) -0.0035(4) 0.0258(9) Uani 1 1 d . . . . .
H50 H 0.681224 0.254817 0.014129 0.031 Uiso 1 1 calc R U . . .
C32 C 0.8529(4) 0.22973(11) 0.0325(3) 0.0214(8) Uani 1 1 d . . . . .
C33 C 0.9473(4) 0.20278(11) 0.0204(4) 0.0242(9) Uani 1 1 d . . . . .
H51 H 1.031632 0.207187 0.057985 0.029 Uiso 1 1 calc R U . . .
C34 C 0.9466(4) 0.17157(11) -0.0328(4) 0.0254(9) Uani 1 1 d . . . . .
H52 H 1.031766 0.160308 -0.025140 0.031 Uiso 1 1 calc R U . . .
C35 C 0.8503(4) 0.15244(12) -0.0956(4) 0.0264(9) Uani 1 1 d . . . . .
H53 H 0.888628 0.132421 -0.124893 0.032 Uiso 1 1 calc R U . . .
C36 C 0.7120(4) 0.15582(12) -0.1252(4) 0.0269(9) Uani 1 1 d . . . . .
H54 H 0.679324 0.137215 -0.168192 0.032 Uiso 1 1 calc R U . . .
C37 C 0.2977(5) 0.19344(16) -0.1114(5) 0.0448(13) Uani 1 1 d . . . . .
H55 H 0.300989 0.193311 -0.031957 0.054 Uiso 1 1 calc R U . . .
H57 H 0.209687 0.184681 -0.138883 0.054 Uiso 1 1 calc R U . . .
H56 H 0.309794 0.216805 -0.137378 0.054 Uiso 1 1 calc R U . . .
C38 C 0.4018(6) 0.12124(15) -0.1186(5) 0.0507(15) Uani 1 1 d . . . . .
H60 H 0.414972 0.119309 -0.039743 0.061 Uiso 1 1 calc R U . . .
H59 H 0.464204 0.105744 -0.153710 0.061 Uiso 1 1 calc R U . . .
H58 H 0.308029 0.115168 -0.140260 0.061 Uiso 1 1 calc R U . . .
C39 C 0.4301(6) 0.16801(16) -0.3113(4) 0.0456(14) Uani 1 1 d . . . . .
H61 H 0.454741 0.191026 -0.334174 0.055 Uiso 1 1 calc R U . . .
H62 H 0.338159 0.162622 -0.339551 0.055 Uiso 1 1 calc R U . . .
H63 H 0.494247 0.151501 -0.339441 0.055 Uiso 1 1 calc R U . . .
C40 C 0.8061(5) 0.30272(13) 0.1174(5) 0.0407(12) Uani 1 1 d . . . . .
H65 H 0.848725 0.321941 0.156544 0.049 Uiso 1 1 calc R U . . .
H64 H 0.725852 0.295276 0.154910 0.049 Uiso 1 1 calc R U . . .
H66 H 0.779051 0.309833 0.043444 0.049 Uiso 1 1 calc R U . . .
C41 C 1.0839(5) 0.28129(13) 0.0434(4) 0.0363(11) Uani 1 1 d . . . . .
H67 H 1.128303 0.299552 0.085924 0.044 Uiso 1 1 calc R U . . .
H68 H 1.057756 0.289833 -0.029215 0.044 Uiso 1 1 calc R U . . .
H69 H 1.146657 0.262097 0.037275 0.044 Uiso 1 1 calc R U . . .
C42 C 0.9837(6) 0.25474(16) 0.2534(4) 0.0476(14) Uani 1 1 d . . . . .
H72 H 1.031601 0.273934 0.288597 0.057 Uiso 1 1 calc R U . . .
H71 H 1.044467 0.234983 0.251811 0.057 Uiso 1 1 calc R U . . .
H70 H 0.903843 0.248944 0.293995 0.057 Uiso 1 1 calc R U . . .
SI1 Si 0.48496(13) 0.00922(4) 0.25255(11) 0.0320(3) Uani 1 1 d . . . . .
SI2 Si 1.02743(13) 0.07513(4) 0.56568(11) 0.0334(3) Uani 1 1 d . . . . .
SI3 Si 0.91402(12) 0.06792(3) 0.06402(11) 0.0286(3) Uani 1 1 d . . . . .
SI4 Si 0.43434(12) 0.18556(3) 0.25659(10) 0.0288(3) Uani 1 1 d . . . . .
SI5 Si 0.43604(12) 0.16586(3) -0.16087(10) 0.0290(3) Uani 1 1 d . . . . .
SI6 Si 0.92920(12) 0.26680(3) 0.11210(10) 0.0265(3) Uani 1 1 d . . . . .
LU1 Lu 0.72863(2) 0.09094(2) 0.32780(2) 0.02201(7) Uani 1 1 d . . . . .
LU2 Lu 0.73607(2) 0.17410(2) 0.06714(2) 0.02106(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.423(6) . ?
C1 C8 1.425(7) . ?
C1 SI1 1.878(4) . ?
C1 LU1 2.482(4) . ?
C2 C3 1.410(6) . ?
C2 LU1 2.439(4) . ?
C3 C4 1.409(7) . ?
C3 LU1 2.454(4) . ?
C4 C5 1.418(7) . ?
C4 SI2 1.878(4) . ?
C4 LU1 2.488(4) . ?
C5 C6 1.403(7) . ?
C5 LU1 2.461(5) . ?
C6 C7 1.415(7) . ?
C6 LU1 2.457(4) . ?
C7 C8 1.395(7) . ?
C7 LU1 2.485(4) . ?
C8 LU1 2.485(4) . ?
C9 SI1 1.832(7) . ?
C10 SI1 1.848(7) . ?
C11 SI1 1.867(7) . ?
C12 SI2 1.847(7) . ?
C13 SI2 1.856(6) . ?
C14 SI2 1.846(7) . ?
C15 C22 1.413(6) . ?
C15 C16 1.438(6) . ?
C15 SI3 1.881(4) . ?
C15 LU1 2.522(4) . ?
C16 C17 1.441(6) . ?
C16 LU1 2.548(4) . ?
C16 LU2 2.667(4) . ?
C17 C18 1.418(6) . ?
C17 LU2 2.534(4) . ?
C17 LU1 2.764(4) . ?
C18 C19 1.422(6) . ?
C18 SI4 1.887(4) . ?
C18 LU2 2.501(4) . ?
C19 C20 1.390(6) . ?
C19 LU2 2.605(4) . ?
C20 C21 1.403(7) . ?
C21 C22 1.400(7) . ?
C21 LU1 2.895(4) . ?
C22 LU1 2.537(4) . ?
C23 SI3 1.871(5) . ?
C24 SI3 1.868(5) . ?
C25 SI3 1.862(5) . ?
C26 SI4 1.872(6) . ?
C27 SI4 1.865(5) . ?
C28 SI4 1.864(5) . ?
C29 C36 1.417(6) . ?
C29 C30 1.424(6) . ?
C29 SI5 1.885(4) . ?
C29 LU2 2.451(4) . ?
C30 C31 1.412(6) . ?
C30 LU2 2.443(4) . ?
C31 C32 1.409(6) . ?
C31 LU2 2.475(4) . ?
C32 C33 1.421(6) . ?
C32 SI6 1.892(4) . ?
C32 LU2 2.513(4) . ?
C33 C34 1.389(6) . ?
C33 LU2 2.460(4) . ?
C34 C35 1.414(6) . ?
C34 LU2 2.466(4) . ?
C35 C36 1.403(6) . ?
C35 LU2 2.497(4) . ?
C36 LU2 2.482(4) . ?
C37 SI5 1.866(6) . ?
C38 SI5 1.861(6) . ?
C39 SI5 1.857(5) . ?
C40 SI6 1.863(5) . ?
C41 SI6 1.868(5) . ?
C42 SI6 1.863(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C8 131.2(4) . . ?
C2 C1 SI1 115.8(3) . . ?
C8 C1 SI1 112.9(3) . . ?
C2 C1 LU1 71.5(2) . . ?
C8 C1 LU1 73.4(2) . . ?
SI1 C1 LU1 138.9(2) . . ?
C3 C2 C1 136.6(4) . . ?
C3 C2 LU1 73.9(2) . . ?
C1 C2 LU1 74.9(2) . . ?
C4 C3 C2 137.3(4) . . ?
C4 C3 LU1 74.7(2) . . ?
C2 C3 LU1 72.6(2) . . ?
C3 C4 C5 131.6(4) . . ?
C3 C4 SI2 113.6(3) . . ?
C5 C4 SI2 114.8(3) . . ?
C3 C4 LU1 72.1(2) . . ?
C5 C4 LU1 72.3(2) . . ?
SI2 C4 LU1 140.4(2) . . ?
C6 C5 C4 136.4(4) . . ?
C6 C5 LU1 73.2(3) . . ?
C4 C5 LU1 74.4(3) . . ?
C5 C6 C7 134.5(5) . . ?
C5 C6 LU1 73.6(3) . . ?
C7 C6 LU1 74.5(3) . . ?
C8 C7 C6 135.9(4) . . ?
C8 C7 LU1 73.7(3) . . ?
C6 C7 LU1 72.3(3) . . ?
C7 C8 C1 136.2(4) . . ?
C7 C8 LU1 73.7(2) . . ?
C1 C8 LU1 73.2(2) . . ?
C22 C15 C16 128.1(4) . . ?
C22 C15 SI3 113.9(3) . . ?
C16 C15 SI3 117.9(3) . . ?
C22 C15 LU1 74.4(2) . . ?
C16 C15 LU1 74.5(2) . . ?
SI3 C15 LU1 124.7(2) . . ?
C15 C16 C17 137.5(4) . . ?
C15 C16 LU1 72.5(2) . . ?
C17 C16 LU1 82.7(2) . . ?
C15 C16 LU2 96.2(3) . . ?
C17 C16 LU2 68.9(2) . . ?
LU1 C16 LU2 123.05(17) . . ?
C18 C17 C16 136.5(4) . . ?
C18 C17 LU2 72.3(2) . . ?
C16 C17 LU2 79.1(2) . . ?
C18 C17 LU1 100.9(3) . . ?
C16 C17 LU1 66.1(2) . . ?
LU2 C17 LU1 119.76(14) . . ?
C17 C18 C19 128.1(4) . . ?
C17 C18 SI4 118.3(3) . . ?
C19 C18 SI4 113.6(3) . . ?
C17 C18 LU2 75.0(2) . . ?
C19 C18 LU2 77.9(3) . . ?
SI4 C18 LU2 124.6(2) . . ?
C20 C19 C18 134.0(4) . . ?
C20 C19 LU2 97.2(3) . . ?
C18 C19 LU2 69.8(2) . . ?
C19 C20 C21 136.7(4) . . ?
C22 C21 C20 135.2(4) . . ?
C22 C21 LU1 61.2(2) . . ?
C20 C21 LU1 100.5(3) . . ?
C21 C22 C15 134.2(4) . . ?
C21 C22 LU1 89.9(3) . . ?
C15 C22 LU1 73.2(2) . . ?
C36 C29 C30 130.7(4) . . ?
C36 C29 SI5 113.1(3) . . ?
C30 C29 SI5 116.2(3) . . ?
C36 C29 LU2 74.5(2) . . ?
C30 C29 LU2 72.7(2) . . ?
SI5 C29 LU2 134.5(2) . . ?
C31 C30 C29 136.7(4) . . ?
C31 C30 LU2 74.6(2) . . ?
C29 C30 LU2 73.4(2) . . ?
C32 C31 C30 137.7(4) . . ?
C32 C31 LU2 75.1(2) . . ?
C30 C31 LU2 72.1(2) . . ?
C31 C32 C33 131.2(4) . . ?
C31 C32 SI6 116.5(3) . . ?
C33 C32 SI6 112.3(3) . . ?
C31 C32 LU2 72.1(2) . . ?
C33 C32 LU2 71.3(2) . . ?
SI6 C32 LU2 138.9(2) . . ?
C34 C33 C32 135.7(4) . . ?
C34 C33 LU2 73.9(2) . . ?
C32 C33 LU2 75.5(2) . . ?
C33 C34 C35 135.7(4) . . ?
C33 C34 LU2 73.4(2) . . ?
C35 C34 LU2 74.7(2) . . ?
C36 C35 C34 135.6(4) . . ?
C36 C35 LU2 73.0(2) . . ?
C34 C35 LU2 72.2(2) . . ?
C35 C36 C29 136.0(4) . . ?
C35 C36 LU2 74.2(3) . . ?
C29 C36 LU2 72.1(2) . . ?
C9 SI1 C10 108.7(4) . . ?
C9 SI1 C11 110.3(5) . . ?
C10 SI1 C11 106.4(4) . . ?
C9 SI1 C1 108.9(3) . . ?
C10 SI1 C1 112.8(2) . . ?
C11 SI1 C1 109.7(3) . . ?
C14 SI2 C12 108.8(4) . . ?
C14 SI2 C13 108.8(3) . . ?
C12 SI2 C13 107.4(4) . . ?
C14 SI2 C4 111.3(3) . . ?
C12 SI2 C4 112.7(3) . . ?
C13 SI2 C4 107.7(2) . . ?
C25 SI3 C24 109.1(3) . . ?
C25 SI3 C23 109.7(2) . . ?
C24 SI3 C23 106.2(2) . . ?
C25 SI3 C15 110.7(2) . . ?
C24 SI3 C15 109.6(2) . . ?
C23 SI3 C15 111.5(2) . . ?
C28 SI4 C27 106.4(3) . . ?
C28 SI4 C26 109.3(3) . . ?
C27 SI4 C26 110.4(3) . . ?
C28 SI4 C18 109.5(2) . . ?
C27 SI4 C18 111.0(2) . . ?
C26 SI4 C18 110.2(2) . . ?
C39 SI5 C38 109.0(3) . . ?
C39 SI5 C37 108.1(3) . . ?
C38 SI5 C37 108.0(3) . . ?
C39 SI5 C29 109.0(2) . . ?
C38 SI5 C29 110.5(2) . . ?
C37 SI5 C29 112.2(2) . . ?
C40 SI6 C42 108.7(3) . . ?
C40 SI6 C41 109.5(2) . . ?
C42 SI6 C41 107.2(2) . . ?
C40 SI6 C32 110.8(2) . . ?
C42 SI6 C32 112.5(2) . . ?
C41 SI6 C32 108.1(2) . . ?
C2 LU1 C3 33.49(14) . . ?
C2 LU1 C6 96.92(16) . . ?
C3 LU1 C6 86.72(16) . . ?
C2 LU1 C5 87.52(15) . . ?
C3 LU1 C5 63.29(16) . . ?
C6 LU1 C5 33.16(15) . . ?
C2 LU1 C1 33.62(14) . . ?
C3 LU1 C1 64.45(14) . . ?
C6 LU1 C1 88.29(15) . . ?
C5 LU1 C1 97.83(15) . . ?
C2 LU1 C8 63.59(15) . . ?
C3 LU1 C8 86.63(15) . . ?
C6 LU1 C8 63.61(15) . . ?
C5 LU1 C8 86.92(15) . . ?
C1 LU1 C8 33.35(15) . . ?
C2 LU1 C7 86.42(15) . . ?
C3 LU1 C7 95.13(15) . . ?
C6 LU1 C7 33.27(16) . . ?
C5 LU1 C7 63.39(15) . . ?
C1 LU1 C7 63.57(15) . . ?
C8 LU1 C7 32.60(16) . . ?
C2 LU1 C4 64.40(14) . . ?
C3 LU1 C4 33.12(15) . . ?
C6 LU1 C4 64.00(15) . . ?
C5 LU1 C4 33.30(16) . . ?
C1 LU1 C4 88.92(14) . . ?
C8 LU1 C4 96.87(14) . . ?
C7 LU1 C4 87.02(15) . . ?
C2 LU1 C15 112.73(14) . . ?
C3 LU1 C15 115.65(14) . . ?
C6 LU1 C15 150.06(15) . . ?
C5 LU1 C15 139.62(14) . . ?
C1 LU1 C15 118.60(14) . . ?
C8 LU1 C15 133.11(14) . . ?
C7 LU1 C15 147.26(14) . . ?
C4 LU1 C15 124.79(14) . . ?
C2 LU1 C22 120.66(15) . . ?
C3 LU1 C22 103.96(14) . . ?
C6 LU1 C22 126.65(15) . . ?
C5 LU1 C22 107.22(15) . . ?
C1 LU1 C22 143.74(15) . . ?
C8 LU1 C22 165.01(15) . . ?
C7 LU1 C22 151.91(15) . . ?
C4 LU1 C22 97.75(14) . . ?
C15 LU1 C22 32.43(14) . . ?
C2 LU1 C16 119.85(14) . . ?
C3 LU1 C16 140.71(15) . . ?
C6 LU1 C16 132.18(14) . . ?
C5 LU1 C16 152.64(15) . . ?
C1 LU1 C16 105.36(14) . . ?
C8 LU1 C16 104.56(14) . . ?
C7 LU1 C16 114.69(14) . . ?
C4 LU1 C16 157.57(13) . . ?
C15 LU1 C16 32.95(13) . . ?
C22 LU1 C16 60.55(13) . . ?
C2 LU1 C17 134.99(13) . . ?
C3 LU1 C17 167.74(13) . . ?
C6 LU1 C17 101.17(14) . . ?
C5 LU1 C17 127.68(14) . . ?
C1 LU1 C17 106.05(13) . . ?
C8 LU1 C17 88.50(13) . . ?
C7 LU1 C17 86.74(14) . . ?
C4 LU1 C17 159.06(14) . . ?
C15 LU1 C17 60.80(12) . . ?
C22 LU1 C17 78.97(13) . . ?
C16 LU1 C17 31.14(13) . . ?
C30 LU2 C29 33.83(15) . . ?
C30 LU2 C33 87.56(14) . . ?
C29 LU2 C33 99.01(14) . . ?
C30 LU2 C34 95.88(14) . . ?
C29 LU2 C34 88.52(14) . . ?
C33 LU2 C34 32.76(15) . . ?
C30 LU2 C31 33.37(14) . . ?
C29 LU2 C31 64.71(14) . . ?
C33 LU2 C31 62.96(14) . . ?
C34 LU2 C31 85.23(14) . . ?
C30 LU2 C36 63.23(15) . . ?
C29 LU2 C36 33.37(15) . . ?
C33 LU2 C36 87.30(14) . . ?
C34 LU2 C36 63.62(14) . . ?
C31 LU2 C36 85.97(15) . . ?
C30 LU2 C35 85.67(14) . . ?
C29 LU2 C35 63.77(14) . . ?
C33 LU2 C35 63.17(14) . . ?
C34 LU2 C35 33.11(15) . . ?
C31 LU2 C35 93.77(15) . . ?
C36 LU2 C35 32.73(14) . . ?
C30 LU2 C18 110.49(13) . . ?
C29 LU2 C18 117.02(14) . . ?
C33 LU2 C18 138.40(14) . . ?
C34 LU2 C18 152.81(14) . . ?
C31 LU2 C18 113.12(14) . . ?
C36 LU2 C18 134.26(14) . . ?
C35 LU2 C18 150.95(15) . . ?
C30 LU2 C32 64.12(13) . . ?
C29 LU2 C32 89.38(14) . . ?
C33 LU2 C32 33.18(14) . . ?
C34 LU2 C32 63.02(14) . . ?
C31 LU2 C32 32.81(14) . . ?
C36 LU2 C32 96.46(14) . . ?
C35 LU2 C32 86.04(14) . . ?
C18 LU2 C32 122.48(14) . . ?
C30 LU2 C17 118.65(13) . . ?
C29 LU2 C17 104.95(13) . . ?
C33 LU2 C17 153.58(13) . . ?
C34 LU2 C17 136.04(14) . . ?
C31 LU2 C17 138.49(14) . . ?
C36 LU2 C17 106.74(14) . . ?
C35 LU2 C17 118.46(14) . . ?
C18 LU2 C17 32.70(14) . . ?
C32 LU2 C17 155.10(13) . . ?
C30 LU2 C19 119.55(15) . . ?
C29 LU2 C19 142.60(14) . . ?
C33 LU2 C19 106.17(14) . . ?
C34 LU2 C19 127.03(14) . . ?
C31 LU2 C19 102.96(15) . . ?
C36 LU2 C19 166.12(14) . . ?
C35 LU2 C19 153.22(14) . . ?
C18 LU2 C19 32.25(14) . . ?
C32 LU2 C19 96.74(14) . . ?
C17 LU2 C19 59.57(13) . . ?
C30 LU2 C16 134.72(13) . . ?
C29 LU2 C16 105.89(14) . . ?
C33 LU2 C16 129.39(13) . . ?
C34 LU2 C16 104.19(13) . . ?
C31 LU2 C16 166.90(13) . . ?
C36 LU2 C16 90.10(14) . . ?
C35 LU2 C16 89.61(14) . . ?
C18 LU2 C16 61.74(13) . . ?
C32 LU2 C16 160.29(13) . . ?
C17 LU2 C16 32.04(13) . . ?
C19 LU2 C16 78.83(14) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 C1 C2 C3 -1.1(9) . . . . ?
SI1 C1 C2 C3 -178.7(4) . . . . ?
LU1 C1 C2 C3 45.1(5) . . . . ?
C8 C1 C2 LU1 -46.2(5) . . . . ?
SI1 C1 C2 LU1 136.1(3) . . . . ?
C1 C2 C3 C4 -3.6(10) . . . . ?
LU1 C2 C3 C4 41.8(5) . . . . ?
C1 C2 C3 LU1 -45.4(5) . . . . ?
C2 C3 C4 C5 3.3(9) . . . . ?
LU1 C3 C4 C5 44.6(5) . . . . ?
C2 C3 C4 SI2 -179.2(5) . . . . ?
LU1 C3 C4 SI2 -137.9(3) . . . . ?
C2 C3 C4 LU1 -41.2(5) . . . . ?
C3 C4 C5 C6 -1.3(9) . . . . ?
SI2 C4 C5 C6 -178.8(5) . . . . ?
LU1 C4 C5 C6 43.2(6) . . . . ?
C3 C4 C5 LU1 -44.5(5) . . . . ?
SI2 C4 C5 LU1 138.0(3) . . . . ?
C4 C5 C6 C7 3.6(10) . . . . ?
LU1 C5 C6 C7 47.1(5) . . . . ?
C4 C5 C6 LU1 -43.5(6) . . . . ?
C5 C6 C7 C8 -5.8(10) . . . . ?
LU1 C6 C7 C8 41.1(6) . . . . ?
C5 C6 C7 LU1 -46.8(5) . . . . ?
C6 C7 C8 C1 1.7(10) . . . . ?
LU1 C7 C8 C1 42.4(5) . . . . ?
C6 C7 C8 LU1 -40.7(6) . . . . ?
C2 C1 C8 C7 3.1(9) . . . . ?
SI1 C1 C8 C7 -179.2(5) . . . . ?
LU1 C1 C8 C7 -42.5(6) . . . . ?
C2 C1 C8 LU1 45.6(5) . . . . ?
SI1 C1 C8 LU1 -136.7(3) . . . . ?
C22 C15 C16 C17 2.3(8) . . . . ?
SI3 C15 C16 C17 178.9(4) . . . . ?
LU1 C15 C16 C17 57.4(5) . . . . ?
C22 C15 C16 LU1 -55.1(4) . . . . ?
SI3 C15 C16 LU1 121.5(3) . . . . ?
C22 C15 C16 LU2 67.7(5) . . . . ?
SI3 C15 C16 LU2 -115.8(2) . . . . ?
LU1 C15 C16 LU2 122.74(15) . . . . ?
C15 C16 C17 C18 26.3(9) . . . . ?
LU1 C16 C17 C18 80.4(5) . . . . ?
LU2 C16 C17 C18 -49.3(5) . . . . ?
C15 C16 C17 LU2 75.6(5) . . . . ?
LU1 C16 C17 LU2 129.68(12) . . . . ?
C15 C16 C17 LU1 -54.1(5) . . . . ?
LU2 C16 C17 LU1 -129.68(12) . . . . ?
C16 C17 C18 C19 -9.5(8) . . . . ?
LU2 C17 C18 C19 -60.9(4) . . . . ?
LU1 C17 C18 C19 57.1(5) . . . . ?
C16 C17 C18 SI4 172.8(4) . . . . ?
LU2 C17 C18 SI4 121.5(3) . . . . ?
LU1 C17 C18 SI4 -120.5(2) . . . . ?
C16 C17 C18 LU2 51.4(5) . . . . ?
LU1 C17 C18 LU2 117.99(14) . . . . ?
C17 C18 C19 C20 -20.7(8) . . . . ?
SI4 C18 C19 C20 157.1(4) . . . . ?
LU2 C18 C19 C20 -80.3(5) . . . . ?
C17 C18 C19 LU2 59.6(4) . . . . ?
SI4 C18 C19 LU2 -122.6(3) . . . . ?
C18 C19 C20 C21 6.9(10) . . . . ?
LU2 C19 C20 C21 -61.9(6) . . . . ?
C19 C20 C21 C22 24.1(10) . . . . ?
C19 C20 C21 LU1 -35.4(6) . . . . ?
C20 C21 C22 C15 -9.0(9) . . . . ?
LU1 C21 C22 C15 66.1(5) . . . . ?
C20 C21 C22 LU1 -75.1(6) . . . . ?
C16 C15 C22 C21 -17.6(8) . . . . ?
SI3 C15 C22 C21 165.7(4) . . . . ?
LU1 C15 C22 C21 -72.7(5) . . . . ?
C16 C15 C22 LU1 55.1(4) . . . . ?
SI3 C15 C22 LU1 -121.5(3) . . . . ?
C36 C29 C30 C31 -6.6(9) . . . . ?
SI5 C29 C30 C31 175.5(4) . . . . ?
LU2 C29 C30 C31 43.8(5) . . . . ?
C36 C29 C30 LU2 -50.5(4) . . . . ?
SI5 C29 C30 LU2 131.7(3) . . . . ?
C29 C30 C31 C32 -2.8(10) . . . . ?
LU2 C30 C31 C32 40.8(5) . . . . ?
C29 C30 C31 LU2 -43.5(5) . . . . ?
C30 C31 C32 C33 3.1(9) . . . . ?
LU2 C31 C32 C33 43.1(5) . . . . ?
C30 C31 C32 SI6 -176.3(5) . . . . ?
LU2 C31 C32 SI6 -136.3(3) . . . . ?
C30 C31 C32 LU2 -40.0(5) . . . . ?
C31 C32 C33 C34 4.1(9) . . . . ?
SI6 C32 C33 C34 -176.5(4) . . . . ?
LU2 C32 C33 C34 47.4(5) . . . . ?
C31 C32 C33 LU2 -43.4(5) . . . . ?
SI6 C32 C33 LU2 136.1(2) . . . . ?
C32 C33 C34 C35 -2.4(9) . . . . ?
LU2 C33 C34 C35 45.5(5) . . . . ?
C32 C33 C34 LU2 -47.9(5) . . . . ?
C33 C34 C35 C36 -5.0(10) . . . . ?
LU2 C34 C35 C36 40.1(5) . . . . ?
C33 C34 C35 LU2 -45.1(5) . . . . ?
C34 C35 C36 C29 1.4(10) . . . . ?
LU2 C35 C36 C29 41.3(5) . . . . ?
C34 C35 C36 LU2 -39.9(5) . . . . ?
C30 C29 C36 C35 8.0(9) . . . . ?
SI5 C29 C36 C35 -174.1(5) . . . . ?
LU2 C29 C36 C35 -41.9(5) . . . . ?
C30 C29 C36 LU2 49.9(4) . . . . ?
SI5 C29 C36 LU2 -132.2(3) . . . . ?
C2 C1 SI1 C9 96.6(5) . . . . ?
C8 C1 SI1 C9 -81.5(5) . . . . ?
LU1 C1 SI1 C9 -172.3(4) . . . . ?
C2 C1 SI1 C10 -24.2(5) . . . . ?
C8 C1 SI1 C10 157.7(4) . . . . ?
LU1 C1 SI1 C10 66.9(5) . . . . ?
C2 C1 SI1 C11 -142.5(5) . . . . ?
C8 C1 SI1 C11 39.4(5) . . . . ?
LU1 C1 SI1 C11 -51.4(5) . . . . ?
C3 C4 SI2 C14 40.4(5) . . . . ?
C5 C4 SI2 C14 -141.7(4) . . . . ?
LU1 C4 SI2 C14 -49.8(5) . . . . ?
C3 C4 SI2 C12 162.9(5) . . . . ?
C5 C4 SI2 C12 -19.1(5) . . . . ?
LU1 C4 SI2 C12 72.8(5) . . . . ?
C3 C4 SI2 C13 -78.7(4) . . . . ?
C5 C4 SI2 C13 99.2(4) . . . . ?
LU1 C4 SI2 C13 -168.9(4) . . . . ?
C22 C15 SI3 C25 -175.4(3) . . . . ?
C16 C15 SI3 C25 7.6(4) . . . . ?
LU1 C15 SI3 C25 97.5(3) . . . . ?
C22 C15 SI3 C24 64.2(4) . . . . ?
C16 C15 SI3 C24 -112.8(4) . . . . ?
LU1 C15 SI3 C24 -22.9(3) . . . . ?
C22 C15 SI3 C23 -53.0(4) . . . . ?
C16 C15 SI3 C23 130.0(3) . . . . ?
LU1 C15 SI3 C23 -140.1(2) . . . . ?
C17 C18 SI4 C28 122.8(4) . . . . ?
C19 C18 SI4 C28 -55.2(4) . . . . ?
LU2 C18 SI4 C28 -146.5(3) . . . . ?
C17 C18 SI4 C27 -120.1(4) . . . . ?
C19 C18 SI4 C27 62.0(4) . . . . ?
LU2 C18 SI4 C27 -29.3(3) . . . . ?
C17 C18 SI4 C26 2.5(4) . . . . ?
C19 C18 SI4 C26 -175.4(4) . . . . ?
LU2 C18 SI4 C26 93.2(3) . . . . ?
C36 C29 SI5 C39 -72.2(4) . . . . ?
C30 C29 SI5 C39 106.0(4) . . . . ?
LU2 C29 SI5 C39 -162.8(3) . . . . ?
C36 C29 SI5 C38 47.5(4) . . . . ?
C30 C29 SI5 C38 -134.2(4) . . . . ?
LU2 C29 SI5 C38 -43.1(4) . . . . ?
C36 C29 SI5 C37 168.1(3) . . . . ?
C30 C29 SI5 C37 -13.7(4) . . . . ?
LU2 C29 SI5 C37 77.5(4) . . . . ?
C31 C32 SI6 C40 -4.5(4) . . . . ?
C33 C32 SI6 C40 175.9(3) . . . . ?
LU2 C32 SI6 C40 -97.3(3) . . . . ?
C31 C32 SI6 C42 117.3(4) . . . . ?
C33 C32 SI6 C42 -62.2(4) . . . . ?
LU2 C32 SI6 C42 24.5(4) . . . . ?
C31 C32 SI6 C41 -124.5(3) . . . . ?
C33 C32 SI6 C41 56.0(4) . . . . ?
LU2 C32 SI6 C41 142.7(3) . . . . ?

_refine_diff_density_max         0.913
_refine_diff_density_min         -1.059
_refine_diff_density_rms         0.111

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_sortav
_database_code_depnum_ccdc_archive 'CCDC 1839502'
_audit_update_record             
;
2018-04-25 deposited with the CCDC.
2018-08-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H72 Si6 Tb2'
_chemical_formula_weight         1063.37

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   20.141(4)
_cell_length_b                   12.664(3)
_cell_length_c                   20.822(4)
_cell_angle_alpha                90
_cell_angle_beta                 116.070(13)
_cell_angle_gamma                90
_cell_volume                     4770.6(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(1)
_cell_measurement_reflns_used    48052
_cell_measurement_theta_min      1.942
_cell_measurement_theta_max      29.279

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_F_000             2152
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    3.118
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.766
_exptl_absorpt_correction_T_max  1.407
_exptl_absorpt_process_details   
'R. H. Blessing, Acta Cryst. (1995), A51, 33-38.'
_exptl_absorpt_special_details   
'R. H. Blessing, Acta Cryst. (1995), A51, 33-38.'

_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_type            STOE
_diffrn_detector_area_resol_mean 6.67
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_voltage           50
_diffrn_source_current           40
_diffrn_source_power             2.00
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_ambient_temperature      100(1)
_diffrn_measurement_method       'rotation method'
_diffrn_measurement_details      
; 208 frames, detector distance = 100 mm
;
_diffrn_reflns_number            48052
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.942
_diffrn_reflns_theta_max         29.279
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             12657
_reflns_number_gt                10665
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0303P)²+2.3856P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12657
_refine_ls_number_parameters     470
_refine_ls_number_restraints     876
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0286
_refine_ls_wR_factor_ref         0.0633
_refine_ls_wR_factor_gt          0.0609
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.69436(15) 0.3773(2) 0.68446(14) 0.0136(5) Uani 1 1 d . U . . .
C2 C 0.63855(15) 0.3489(2) 0.70599(13) 0.0134(5) Uani 1 1 d . U . . .
H2 H 0.645151 0.384059 0.747585 0.016 Uiso 1 1 calc R U . . .
C3 C 0.57611(15) 0.2822(2) 0.68159(14) 0.0130(5) Uani 1 1 d . U . . .
H3 H 0.553571 0.283893 0.712133 0.016 Uiso 1 1 calc R U . . .
C4 C 0.53842(14) 0.2130(2) 0.62294(14) 0.0127(5) Uani 1 1 d . U . . .
C5 C 0.55436(16) 0.1817(2) 0.56543(14) 0.0152(5) Uani 1 1 d . U . . .
H5 H 0.519809 0.133856 0.535005 0.018 Uiso 1 1 calc R U . . .
C6 C 0.60963(16) 0.2053(2) 0.54326(15) 0.0164(5) Uani 1 1 d . U . . .
H6 H 0.603475 0.167787 0.502617 0.020 Uiso 1 1 calc R U . . .
C7 C 0.67172(15) 0.2719(2) 0.56794(14) 0.0146(5) Uani 1 1 d . U . . .
H7 H 0.696320 0.268044 0.539248 0.018 Uiso 1 1 calc R U . . .
C8 C 0.70632(14) 0.3434(2) 0.62548(14) 0.0135(5) Uani 1 1 d . U . . .
H8 H 0.747040 0.376296 0.624269 0.016 Uiso 1 1 calc R U . . .
C9 C 0.4658(2) 0.0014(3) 0.6204(2) 0.0317(7) Uani 1 1 d . U . . .
H9A H 0.421178 -0.033067 0.614896 0.048 Uiso 1 1 calc R U . . .
H9AB H 0.505776 -0.019591 0.664945 0.048 Uiso 1 1 calc R U . . .
H9AC H 0.476961 -0.018337 0.581696 0.048 Uiso 1 1 calc R U . . .
C10 C 0.36954(18) 0.1807(3) 0.5365(2) 0.0323(8) Uani 1 1 d . U . . .
H10A H 0.379569 0.170081 0.495907 0.048 Uiso 1 1 calc R U . . .
H10B H 0.356543 0.253258 0.538167 0.048 Uiso 1 1 calc R U . . .
H10C H 0.329318 0.136112 0.532298 0.048 Uiso 1 1 calc R U . . .
C11 C 0.4368(2) 0.1848(3) 0.6984(2) 0.0412(10) Uani 1 1 d . U . . .
H11A H 0.427125 0.259160 0.696868 0.062 Uiso 1 1 calc R U . . .
H11B H 0.479745 0.168024 0.741726 0.062 Uiso 1 1 calc R U . . .
H11C H 0.395045 0.146361 0.696833 0.062 Uiso 1 1 calc R U . . .
C12 C 0.8113(2) 0.4094(3) 0.83725(17) 0.0316(7) Uani 1 1 d . U . . .
H12A H 0.775370 0.388980 0.853524 0.047 Uiso 1 1 calc R U . . .
H12B H 0.845546 0.458477 0.870545 0.047 Uiso 1 1 calc R U . . .
H12C H 0.837560 0.348074 0.833811 0.047 Uiso 1 1 calc R U . . .
C13 C 0.7186(2) 0.5971(3) 0.7564(3) 0.0460(11) Uani 1 1 d . U . . .
H13A H 0.696460 0.632575 0.711042 0.069 Uiso 1 1 calc R U . . .
H13B H 0.754919 0.642263 0.791153 0.069 Uiso 1 1 calc R U . . .
H13C H 0.681089 0.580374 0.771456 0.069 Uiso 1 1 calc R U . . .
C14 C 0.8352(2) 0.5087(3) 0.71677(19) 0.0357(8) Uani 1 1 d . U . . .
H14A H 0.862077 0.446477 0.715982 0.054 Uiso 1 1 calc R U . . .
H14B H 0.868728 0.559511 0.748955 0.054 Uiso 1 1 calc R U . . .
H14C H 0.811511 0.538287 0.669584 0.054 Uiso 1 1 calc R U . . .
C15 C 0.58192(14) 0.5814(2) 0.52458(13) 0.0120(5) Uani 1 1 d . U . . .
H15 H 0.623977 0.622808 0.537303 0.014 Uiso 1 1 calc R U . . .
C16 C 0.56907(14) 0.5161(2) 0.46494(13) 0.0114(5) Uani 1 1 d . U . . .
H16 H 0.604459 0.526236 0.448167 0.014 Uiso 1 1 calc R U . . .
C17 C 0.51585(14) 0.4393(2) 0.42438(13) 0.0115(5) Uani 1 1 d . U . . .
C18 C 0.45279(14) 0.4000(2) 0.43019(13) 0.0121(5) Uani 1 1 d . U . . .
H18 H 0.427909 0.349329 0.395595 0.015 Uiso 1 1 calc R U . . .
C19 C 0.47303(17) 0.2634(2) 0.31057(15) 0.0185(6) Uani 1 1 d . U . . .
H19A H 0.422111 0.284525 0.286974 0.028 Uiso 1 1 calc R U . . .
H19B H 0.479865 0.215067 0.348482 0.028 Uiso 1 1 calc R U . . .
H19C H 0.486597 0.229583 0.276803 0.028 Uiso 1 1 calc R U . . .
C20 C 0.51356(17) 0.4871(2) 0.27935(15) 0.0174(5) Uani 1 1 d . U . . .
H20A H 0.523085 0.459849 0.241189 0.026 Uiso 1 1 calc R U . . .
H20B H 0.545156 0.546620 0.300727 0.026 Uiso 1 1 calc R U . . .
H20C H 0.462834 0.508860 0.260736 0.026 Uiso 1 1 calc R U . . .
C21 C 0.63005(17) 0.3385(3) 0.38117(16) 0.0236(6) Uani 1 1 d . U . . .
H21A H 0.638804 0.316909 0.341357 0.035 Uiso 1 1 calc R U . . .
H21B H 0.639318 0.280263 0.413489 0.035 Uiso 1 1 calc R U . . .
H21C H 0.662455 0.395941 0.405593 0.035 Uiso 1 1 calc R U . . .
C22 C 0.30271(15) 0.5987(2) -0.18117(14) 0.0139(5) Uani 1 1 d . U . . .
C23 C 0.28279(14) 0.6306(2) -0.12653(14) 0.0135(5) Uani 1 1 d . U . . .
H23 H 0.241871 0.593597 -0.128966 0.016 Uiso 1 1 calc R U . . .
C24 C 0.30880(15) 0.7038(2) -0.06943(14) 0.0142(5) Uani 1 1 d . U . . .
H24 H 0.280320 0.701933 -0.044373 0.017 Uiso 1 1 calc R U . . .
C25 C 0.36657(15) 0.7795(2) -0.03980(14) 0.0151(5) Uani 1 1 d . U . . .
C26 C 0.42113(16) 0.8136(2) -0.06098(15) 0.0162(5) Uani 1 1 d . U . . .
H26 H 0.451492 0.866056 -0.031290 0.019 Uiso 1 1 calc R U . . .
C27 C 0.44022(16) 0.7863(2) -0.11698(15) 0.0168(5) Uani 1 1 d . U . . .
H27 H 0.479281 0.826585 -0.115947 0.020 Uiso 1 1 calc R U . . .
C28 C 0.41439(15) 0.7131(2) -0.17357(14) 0.0148(5) Uani 1 1 d . U . . .
H28 H 0.440849 0.716725 -0.200556 0.018 Uiso 1 1 calc R U . . .
C29 C 0.35868(15) 0.6361(2) -0.19950(13) 0.0140(5) Uani 1 1 d . U . . .
H29 H 0.358308 0.600393 -0.238687 0.017 Uiso 1 1 calc R U . . .
C30 C 0.3633(2) 0.7520(3) 0.10645(17) 0.0300(7) Uani 1 1 d . U . . .
H30A H 0.319448 0.709506 0.084689 0.045 Uiso 1 1 calc R U . . .
H30B H 0.363121 0.789363 0.146493 0.045 Uiso 1 1 calc R U . . .
H30C H 0.406080 0.707327 0.122496 0.045 Uiso 1 1 calc R U . . .
C31 C 0.27999(19) 0.9320(3) 0.00480(18) 0.0283(7) Uani 1 1 d . U . . .
H31A H 0.282603 0.984091 -0.027490 0.042 Uiso 1 1 calc R U . . .
H31B H 0.276058 0.966469 0.044032 0.042 Uiso 1 1 calc R U . . .
H31C H 0.237467 0.887978 -0.019967 0.042 Uiso 1 1 calc R U . . .
C32 C 0.4467(2) 0.9376(3) 0.0849(2) 0.0372(9) Uani 1 1 d . U . . .
H32A H 0.491440 0.897192 0.100324 0.056 Uiso 1 1 calc R U . . .
H32B H 0.444486 0.970051 0.125535 0.056 Uiso 1 1 calc R U . . .
H32C H 0.446136 0.991343 0.052084 0.056 Uiso 1 1 calc R U . . .
Si4 Si 0.24291(5) 0.49223(7) -0.24300(4) 0.01744(15) Uani 1 1 d . U . . .
C33 C 0.1757(3) 0.5574(3) -0.3258(2) 0.0461(11) Uani 1 1 d . U . . .
H33A H 0.201838 0.593545 -0.348256 0.069 Uiso 1 1 calc R U . . .
H33B H 0.146853 0.607330 -0.314048 0.069 Uiso 1 1 calc R U . . .
H33C H 0.143676 0.505213 -0.357865 0.069 Uiso 1 1 calc R U . . .
C34 C 0.1910(2) 0.4184(3) -0.20272(18) 0.0398(10) Uani 1 1 d . U . . .
H34A H 0.161750 0.466765 -0.190413 0.060 Uiso 1 1 calc R U . . .
H34B H 0.225210 0.382618 -0.160438 0.060 Uiso 1 1 calc R U . . .
H34C H 0.159290 0.367587 -0.236463 0.060 Uiso 1 1 calc R U . . .
C35 C 0.2983(2) 0.3951(4) -0.2661(3) 0.0632(16) Uani 1 1 d . U . . .
H35A H 0.265984 0.343187 -0.298285 0.095 Uiso 1 1 calc R U . . .
H35B H 0.333011 0.360889 -0.223307 0.095 Uiso 1 1 calc R U . . .
H35C H 0.324543 0.430972 -0.288530 0.095 Uiso 1 1 calc R U . . .
C36 C 0.51832(14) 0.5812(2) 0.07869(13) 0.0117(5) Uani 1 1 d . U . . .
H36 H 0.528054 0.621657 0.119119 0.014 Uiso 1 1 calc R U . . .
C37 C 0.46053(14) 0.5073(2) 0.06466(13) 0.0110(5) Uani 1 1 d . U . . .
H37 H 0.441031 0.513121 0.097541 0.013 Uiso 1 1 calc R U . . .
C38 C 0.42471(14) 0.4268(2) 0.01351(13) 0.0109(4) Uani 1 1 d . U . . .
C39 C 0.43498(14) 0.3915(2) -0.04607(14) 0.0114(4) Uani 1 1 d . U . . .
H39 H 0.403097 0.336450 -0.069961 0.014 Uiso 1 1 calc R U . . .
C40 C 0.32329(17) 0.2323(2) -0.02489(17) 0.0220(6) Uani 1 1 d . U . . .
H40A H 0.297744 0.250644 -0.074589 0.033 Uiso 1 1 calc R U . . .
H40B H 0.291308 0.191096 -0.011557 0.033 Uiso 1 1 calc R U . . .
H40C H 0.366613 0.191952 -0.016789 0.033 Uiso 1 1 calc R U . . .
C41 C 0.38519(18) 0.3131(3) 0.12478(16) 0.0261(7) Uani 1 1 d . U . . .
H41A H 0.344848 0.285601 0.132495 0.039 Uiso 1 1 calc R U . . .
H41B H 0.406294 0.372733 0.155490 0.039 Uiso 1 1 calc R U . . .
H41C H 0.422160 0.259356 0.135337 0.039 Uiso 1 1 calc R U . . .
C42 C 0.27090(17) 0.4447(2) 0.00958(18) 0.0226(6) Uani 1 1 d . U . . .
H42A H 0.246274 0.457808 -0.040941 0.034 Uiso 1 1 calc R U . . .
H42B H 0.288234 0.510188 0.034554 0.034 Uiso 1 1 calc R U . . .
H42C H 0.236981 0.412307 0.024660 0.034 Uiso 1 1 calc R U . . .
Si1 Si 0.76363(4) 0.47313(6) 0.74758(4) 0.01640(15) Uani 1 1 d . U . . .
Si2 Si 0.45340(4) 0.14725(6) 0.61990(4) 0.01610(15) Uani 1 1 d . U . . .
Si3 Si 0.53227(4) 0.38205(6) 0.34834(4) 0.01284(13) Uani 1 1 d . U . . .
Si5 Si 0.36547(5) 0.84883(6) 0.03952(4) 0.01764(15) Uani 1 1 d . U . . .
Si6 Si 0.35081(4) 0.35476(6) 0.02985(4) 0.01256(14) Uani 1 1 d . U . . .
Tb1 Tb 0.56681(2) 0.38399(2) 0.57117(2) 0.01013(3) Uani 1 1 d . . . . .
Tb2 Tb 0.42342(2) 0.61002(2) -0.06396(2) 0.00982(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C8 1.418(3) . ?
C1 C2 1.427(3) . ?
C1 Si1 1.880(3) . ?
C1 Tb1 2.616(3) . ?
C2 C3 1.412(4) . ?
C2 Tb1 2.569(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.421(4) . ?
C3 Tb1 2.570(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.426(3) . ?
C4 Si2 1.880(3) . ?
C4 Tb1 2.592(3) . ?
C5 C6 1.412(4) . ?
C5 Tb1 2.572(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.405(4) . ?
C6 Tb1 2.578(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.417(4) . ?
C7 Tb1 2.571(3) . ?
C7 H7 0.9300 . ?
C8 Tb1 2.578(3) . ?
C8 H8 0.9300 . ?
C9 Si2 1.864(3) . ?
C9 H9A 0.9600 . ?
C9 H9AB 0.9600 . ?
C9 H9AC 0.9600 . ?
C10 Si2 1.863(4) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 Si2 1.867(3) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 Si1 1.866(3) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 Si1 1.862(4) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 Si1 1.872(3) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.418(3) . ?
C15 C18 1.417(3) 3_666 ?
C15 Tb1 2.747(3) . ?
C15 Tb1 2.809(3) 3_666 ?
C15 H15 0.9300 . ?
C16 C17 1.419(4) . ?
C16 Tb1 2.790(2) . ?
C16 Tb1 2.801(3) 3_666 ?
C16 H16 0.9300 . ?
C17 C18 1.418(3) . ?
C17 Si3 1.898(2) . ?
C17 Tb1 2.815(2) 3_666 ?
C17 Tb1 2.851(2) . ?
C18 Tb1 2.762(3) 3_666 ?
C18 Tb1 2.830(3) . ?
C18 H18 0.9300 . ?
C19 Si3 1.864(3) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 Si3 1.871(3) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 Si3 1.862(3) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C29 1.421(4) . ?
C22 C23 1.421(3) . ?
C22 Si4 1.888(3) . ?
C22 Tb2 2.583(3) . ?
C23 C24 1.414(4) . ?
C23 Tb2 2.558(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.422(4) . ?
C24 Tb2 2.554(3) . ?
C24 H24 0.9300 . ?
C25 C26 1.419(4) . ?
C25 Si5 1.879(3) . ?
C25 Tb2 2.584(3) . ?
C26 C27 1.422(4) . ?
C26 Tb2 2.580(3) . ?
C26 H26 0.9300 . ?
C27 C28 1.407(4) . ?
C27 Tb2 2.578(3) . ?
C27 H27 0.9300 . ?
C28 C29 1.404(4) . ?
C28 Tb2 2.566(3) . ?
C28 H28 0.9300 . ?
C29 Tb2 2.557(3) . ?
C29 H29 0.9300 . ?
C30 Si5 1.872(3) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 Si5 1.871(3) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 Si5 1.865(4) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
Si4 C34 1.855(3) . ?
Si4 C33 1.853(4) . ?
Si4 C35 1.861(4) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 C37 1.420(4) . ?
C36 C39 1.424(3) 3_665 ?
C36 Tb2 2.760(3) . ?
C36 Tb2 2.766(3) 3_665 ?
C36 H36 0.9300 . ?
C37 C38 1.421(4) . ?
C37 Tb2 2.768(2) . ?
C37 Tb2 2.775(2) 3_665 ?
C37 H37 0.9300 . ?
C38 C39 1.417(3) . ?
C38 Si6 1.899(3) . ?
C38 Tb2 2.802(3) 3_665 ?
C38 Tb2 2.820(3) . ?
C39 Tb2 2.764(3) 3_665 ?
C39 Tb2 2.789(3) . ?
C39 H39 0.9300 . ?
C40 Si6 1.859(3) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 Si6 1.861(3) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 Si6 1.862(3) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C8 C1 C2 130.7(3) . . ?
C8 C1 Si1 116.41(19) . . ?
C2 C1 Si1 112.83(19) . . ?
C8 C1 Tb1 72.68(15) . . ?
C2 C1 Tb1 72.21(15) . . ?
Si1 C1 Tb1 137.95(13) . . ?
C3 C2 C1 137.6(2) . . ?
C3 C2 Tb1 74.09(15) . . ?
C1 C2 Tb1 75.85(15) . . ?
C3 C2 H2 111.2 . . ?
C1 C2 H2 111.2 . . ?
Tb1 C2 H2 135.8 . . ?
C2 C3 C4 137.2(2) . . ?
C2 C3 Tb1 74.02(14) . . ?
C4 C3 Tb1 74.86(14) . . ?
C2 C3 H3 111.4 . . ?
C4 C3 H3 111.4 . . ?
Tb1 C3 H3 137.3 . . ?
C3 C4 C5 131.4(2) . . ?
C3 C4 Si2 115.89(18) . . ?
C5 C4 Si2 112.7(2) . . ?
C3 C4 Tb1 73.19(14) . . ?
C5 C4 Tb1 73.21(14) . . ?
Si2 C4 Tb1 136.08(13) . . ?
C6 C5 C4 135.8(3) . . ?
C6 C5 Tb1 74.31(16) . . ?
C4 C5 Tb1 74.74(15) . . ?
C6 C5 H5 112.1 . . ?
C4 C5 H5 112.1 . . ?
Tb1 C5 H5 135.1 . . ?
C7 C6 C5 135.3(2) . . ?
C7 C6 Tb1 73.90(15) . . ?
C5 C6 Tb1 73.87(15) . . ?
C7 C6 H6 112.4 . . ?
C5 C6 H6 112.4 . . ?
Tb1 C6 H6 136.8 . . ?
C6 C7 C8 136.1(2) . . ?
C6 C7 Tb1 74.42(15) . . ?
C8 C7 Tb1 74.30(14) . . ?
C6 C7 H7 111.9 . . ?
C8 C7 H7 111.9 . . ?
Tb1 C7 H7 136.2 . . ?
C7 C8 C1 135.9(2) . . ?
C7 C8 Tb1 73.76(15) . . ?
C1 C8 Tb1 75.65(15) . . ?
C7 C8 H8 112.0 . . ?
C1 C8 H8 112.0 . . ?
Tb1 C8 H8 134.7 . . ?
Si2 C9 H9A 109.5 . . ?
Si2 C9 H9AB 109.5 . . ?
H9A C9 H9AB 109.5 . . ?
Si2 C9 H9AC 109.5 . . ?
H9A C9 H9AC 109.5 . . ?
H9AB C9 H9AC 109.5 . . ?
Si2 C10 H10A 109.5 . . ?
Si2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si2 C11 H11A 109.5 . . ?
Si2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si1 C12 H12A 109.5 . . ?
Si1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C18 136.5(2) . 3_666 ?
C16 C15 Tb1 76.85(15) . . ?
C18 C15 Tb1 75.67(14) 3_666 . ?
C16 C15 Tb1 75.05(15) . 3_666 ?
C18 C15 Tb1 76.26(15) 3_666 3_666 ?
Tb1 C15 Tb1 98.25(8) . 3_666 ?
C16 C15 H15 111.8 . . ?
C18 C15 H15 111.8 3_666 . ?
Tb1 C15 H15 129.8 . . ?
Tb1 C15 H15 131.9 3_666 . ?
C15 C16 C17 136.1(2) . . ?
C15 C16 Tb1 73.49(14) . . ?
C17 C16 Tb1 77.82(14) . . ?
C15 C16 Tb1 75.67(14) . 3_666 ?
C17 C16 Tb1 75.91(14) . 3_666 ?
Tb1 C16 Tb1 97.42(7) . 3_666 ?
C15 C16 H16 111.9 . . ?
C17 C16 H16 111.9 . . ?
Tb1 C16 H16 131.5 . . ?
Tb1 C16 H16 131.1 3_666 . ?
C18 C17 C16 131.3(2) . . ?
C18 C17 Si3 115.37(19) . . ?
C16 C17 Si3 113.29(17) . . ?
C18 C17 Tb1 73.20(14) . 3_666 ?
C16 C17 Tb1 74.81(14) . 3_666 ?
Si3 C17 Tb1 130.80(12) . 3_666 ?
C18 C17 Tb1 74.71(14) . . ?
C16 C17 Tb1 73.06(14) . . ?
Si3 C17 Tb1 133.47(12) . . ?
Tb1 C17 Tb1 95.70(7) 3_666 . ?
C17 C18 C15 136.1(2) . 3_666 ?
C17 C18 Tb1 77.36(15) . 3_666 ?
C15 C18 Tb1 74.51(14) 3_666 3_666 ?
C17 C18 Tb1 76.39(15) . . ?
C15 C18 Tb1 74.63(15) 3_666 . ?
Tb1 C18 Tb1 97.40(8) 3_666 . ?
C17 C18 H18 112.0 . . ?
C15 C18 H18 112.0 3_666 . ?
Tb1 C18 H18 130.5 3_666 . ?
Tb1 C18 H18 132.0 . . ?
Si3 C19 H19A 109.5 . . ?
Si3 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si3 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si3 C20 H20A 109.5 . . ?
Si3 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si3 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si3 C21 H21A 109.5 . . ?
Si3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C29 C22 C23 131.1(3) . . ?
C29 C22 Si4 113.48(18) . . ?
C23 C22 Si4 115.40(19) . . ?
C29 C22 Tb2 72.96(15) . . ?
C23 C22 Tb2 72.99(15) . . ?
Si4 C22 Tb2 137.50(13) . . ?
C24 C23 C22 136.8(2) . . ?
C24 C23 Tb2 73.77(15) . . ?
C22 C23 Tb2 74.92(15) . . ?
C24 C23 H23 111.6 . . ?
C22 C23 H23 111.6 . . ?
Tb2 C23 H23 137.1 . . ?
C23 C24 C25 137.5(2) . . ?
C23 C24 Tb2 74.11(15) . . ?
C25 C24 Tb2 75.12(15) . . ?
C23 C24 H24 111.3 . . ?
C25 C24 H24 111.3 . . ?
Tb2 C24 H24 137.0 . . ?
C26 C25 C24 131.9(2) . . ?
C26 C25 Si5 116.2(2) . . ?
C24 C25 Si5 111.88(18) . . ?
C26 C25 Tb2 73.87(15) . . ?
C24 C25 Tb2 72.75(15) . . ?
Si5 C25 Tb2 137.42(14) . . ?
C25 C26 C27 134.9(3) . . ?
C25 C26 Tb2 74.22(15) . . ?
C27 C26 Tb2 73.92(16) . . ?
C25 C26 H26 112.5 . . ?
C27 C26 H26 112.5 . . ?
Tb2 C26 H26 135.7 . . ?
C28 C27 C26 135.5(3) . . ?
C28 C27 Tb2 73.66(15) . . ?
C26 C27 Tb2 74.08(15) . . ?
C28 C27 H27 112.2 . . ?
C26 C27 H27 112.2 . . ?
Tb2 C27 H27 137.2 . . ?
C29 C28 C27 136.0(2) . . ?
C29 C28 Tb2 73.77(14) . . ?
C27 C28 Tb2 74.60(15) . . ?
C29 C28 H28 112.0 . . ?
C27 C28 H28 112.0 . . ?
Tb2 C28 H28 136.6 . . ?
C28 C29 C22 136.3(2) . . ?
C28 C29 Tb2 74.43(15) . . ?
C22 C29 Tb2 74.96(15) . . ?
C28 C29 H29 111.9 . . ?
C22 C29 H29 111.9 . . ?
Tb2 C29 H29 135.2 . . ?
Si5 C30 H30A 109.5 . . ?
Si5 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Si5 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si5 C31 H31A 109.5 . . ?
Si5 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Si5 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si5 C32 H32A 109.5 . . ?
Si5 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si5 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 Si4 C33 108.6(2) . . ?
C34 Si4 C35 107.7(2) . . ?
C33 Si4 C35 109.3(2) . . ?
C34 Si4 C22 111.67(13) . . ?
C33 Si4 C22 107.59(16) . . ?
C35 Si4 C22 111.92(16) . . ?
Si4 C33 H33A 109.5 . . ?
Si4 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Si4 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si4 C34 H34A 109.5 . . ?
Si4 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Si4 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si4 C35 H35A 109.5 . . ?
Si4 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Si4 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 C39 135.7(2) . 3_665 ?
C37 C36 Tb2 75.43(15) . . ?
C39 C36 Tb2 75.20(15) 3_665 . ?
C37 C36 Tb2 75.50(14) . 3_665 ?
C39 C36 Tb2 76.03(14) 3_665 3_665 ?
Tb2 C36 Tb2 97.09(8) . 3_665 ?
C37 C36 H36 112.2 . . ?
C39 C36 H36 112.2 3_665 . ?
Tb2 C36 H36 132.2 . . ?
Tb2 C36 H36 130.7 3_665 . ?
C36 C37 C38 136.7(2) . . ?
C36 C37 Tb2 74.80(14) . . ?
C38 C37 Tb2 77.29(14) . . ?
C36 C37 Tb2 74.80(14) . 3_665 ?
C38 C37 Tb2 76.31(14) . 3_665 ?
Tb2 C37 Tb2 96.69(7) . 3_665 ?
C36 C37 H37 111.7 . . ?
C38 C37 H37 111.7 . . ?
Tb2 C37 H37 130.8 . . ?
Tb2 C37 H37 132.5 3_665 . ?
C39 C38 C37 131.4(2) . . ?
C39 C38 Si6 115.66(19) . . ?
C37 C38 Si6 112.96(17) . . ?
C39 C38 Tb2 73.76(14) . 3_665 ?
C37 C38 Tb2 74.17(14) . 3_665 ?
Si6 C38 Tb2 131.70(12) . 3_665 ?
C39 C38 Tb2 74.14(14) . . ?
C37 C38 Tb2 73.26(14) . . ?
Si6 C38 Tb2 133.37(12) . . ?
Tb2 C38 Tb2 94.89(7) 3_665 . ?
C38 C39 C36 136.3(2) . 3_665 ?
C38 C39 Tb2 76.76(15) . 3_665 ?
C36 C39 Tb2 74.92(15) 3_665 3_665 ?
C38 C39 Tb2 76.61(15) . . ?
C36 C39 Tb2 74.27(14) 3_665 . ?
Tb2 C39 Tb2 96.47(8) 3_665 . ?
C38 C39 H39 111.9 . . ?
C36 C39 H39 111.9 3_665 . ?
Tb2 C39 H39 131.0 3_665 . ?
Tb2 C39 H39 132.4 . . ?
Si6 C40 H40A 109.5 . . ?
Si6 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
Si6 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Si6 C41 H41A 109.5 . . ?
Si6 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
Si6 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si6 C42 H42A 109.5 . . ?
Si6 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
Si6 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C13 Si1 C12 109.0(2) . . ?
C13 Si1 C14 108.2(2) . . ?
C12 Si1 C14 108.15(17) . . ?
C13 Si1 C1 111.64(15) . . ?
C12 Si1 C1 108.55(15) . . ?
C14 Si1 C1 111.23(14) . . ?
C9 Si2 C10 107.18(18) . . ?
C9 Si2 C11 108.80(18) . . ?
C10 Si2 C11 108.70(19) . . ?
C9 Si2 C4 108.73(14) . . ?
C10 Si2 C4 111.68(13) . . ?
C11 Si2 C4 111.61(14) . . ?
C21 Si3 C19 107.09(15) . . ?
C21 Si3 C20 108.43(14) . . ?
C19 Si3 C20 111.95(13) . . ?
C21 Si3 C17 110.53(12) . . ?
C19 Si3 C17 110.23(12) . . ?
C20 Si3 C17 108.59(12) . . ?
C32 Si5 C30 108.73(18) . . ?
C32 Si5 C31 108.07(18) . . ?
C30 Si5 C31 109.73(16) . . ?
C32 Si5 C25 112.33(14) . . ?
C30 Si5 C25 111.21(14) . . ?
C31 Si5 C25 106.70(14) . . ?
C40 Si6 C41 106.63(16) . . ?
C40 Si6 C42 112.08(15) . . ?
C41 Si6 C42 107.18(15) . . ?
C40 Si6 C38 109.67(12) . . ?
C41 Si6 C38 111.80(13) . . ?
C42 Si6 C38 109.46(12) . . ?
C2 Tb1 C3 31.88(8) . . ?
C2 Tb1 C7 81.89(8) . . ?
C3 Tb1 C7 90.50(8) . . ?
C2 Tb1 C5 82.82(9) . . ?
C3 Tb1 C5 60.59(8) . . ?
C7 Tb1 C5 60.87(9) . . ?
C2 Tb1 C6 90.64(9) . . ?
C3 Tb1 C6 82.01(8) . . ?
C7 Tb1 C6 31.67(9) . . ?
C5 Tb1 C6 31.83(8) . . ?
C2 Tb1 C8 60.33(8) . . ?
C3 Tb1 C8 82.57(8) . . ?
C7 Tb1 C8 31.95(9) . . ?
C5 Tb1 C8 83.51(9) . . ?
C6 Tb1 C8 61.03(9) . . ?
C2 Tb1 C4 61.45(9) . . ?
C3 Tb1 C4 31.95(8) . . ?
C7 Tb1 C4 83.32(8) . . ?
C5 Tb1 C4 32.05(8) . . ?
C6 Tb1 C4 61.13(8) . . ?
C8 Tb1 C4 92.76(8) . . ?
C2 Tb1 C1 31.94(8) . . ?
C3 Tb1 C1 61.35(8) . . ?
C7 Tb1 C1 60.86(8) . . ?
C5 Tb1 C1 92.68(9) . . ?
C6 Tb1 C1 83.20(9) . . ?
C8 Tb1 C1 31.67(8) . . ?
C4 Tb1 C1 84.65(8) . . ?
C2 Tb1 C15 116.55(8) . . ?
C3 Tb1 C15 142.83(8) . . ?
C7 Tb1 C15 105.88(8) . . ?
C5 Tb1 C15 156.07(8) . . ?
C6 Tb1 C15 128.29(8) . . ?
C8 Tb1 C15 93.89(8) . . ?
C4 Tb1 C15 170.46(8) . . ?
C1 Tb1 C15 97.50(8) . . ?
C2 Tb1 C18 101.05(8) . 3_666 ?
C3 Tb1 C18 117.39(8) . 3_666 ?
C7 Tb1 C18 131.45(8) . 3_666 ?
C5 Tb1 C18 167.29(8) . 3_666 ?
C6 Tb1 C18 158.07(8) . 3_666 ?
C8 Tb1 C18 108.98(8) . 3_666 ?
C4 Tb1 C18 140.79(7) . 3_666 ?
C1 Tb1 C18 96.92(8) . 3_666 ?
C15 Tb1 C18 29.82(7) . 3_666 ?
C2 Tb1 C16 140.59(8) . . ?
C3 Tb1 C16 171.90(8) . . ?
C7 Tb1 C16 90.60(8) . . ?
C5 Tb1 C16 126.58(8) . . ?
C6 Tb1 C16 102.96(8) . . ?
C8 Tb1 C16 94.18(8) . . ?
C4 Tb1 C16 156.10(8) . . ?
C1 Tb1 C16 112.48(8) . . ?
C15 Tb1 C16 29.66(7) . . ?
C18 Tb1 C16 56.62(7) 3_666 . ?
C2 Tb1 C16 112.67(8) . 3_666 ?
C3 Tb1 C16 98.35(8) . 3_666 ?
C7 Tb1 C16 163.65(8) . 3_666 ?
C5 Tb1 C16 111.93(8) . 3_666 ?
C6 Tb1 C16 136.07(8) . 3_666 ?
C8 Tb1 C16 162.90(8) . 3_666 ?
C4 Tb1 C16 96.93(8) . 3_666 ?
C1 Tb1 C16 135.48(8) . 3_666 ?
C15 Tb1 C16 74.99(7) . 3_666 ?
C18 Tb1 C16 55.37(8) 3_666 3_666 ?
C16 Tb1 C16 82.58(7) . 3_666 ?
C24 Tb2 C29 83.00(8) . . ?
C24 Tb2 C23 32.12(8) . . ?
C29 Tb2 C23 60.75(8) . . ?
C24 Tb2 C28 90.82(8) . . ?
C29 Tb2 C28 31.80(9) . . ?
C23 Tb2 C28 82.26(8) . . ?
C24 Tb2 C27 82.20(9) . . ?
C29 Tb2 C27 60.97(9) . . ?
C23 Tb2 C27 91.03(9) . . ?
C28 Tb2 C27 31.74(9) . . ?
C24 Tb2 C26 60.72(9) . . ?
C29 Tb2 C26 83.78(9) . . ?
C23 Tb2 C26 83.27(9) . . ?
C28 Tb2 C26 61.16(8) . . ?
C27 Tb2 C26 32.00(8) . . ?
C24 Tb2 C22 61.75(8) . . ?
C29 Tb2 C22 32.08(8) . . ?
C23 Tb2 C22 32.09(8) . . ?
C28 Tb2 C22 61.21(9) . . ?
C27 Tb2 C22 83.65(9) . . ?
C26 Tb2 C22 93.36(9) . . ?
C24 Tb2 C25 32.13(9) . . ?
C29 Tb2 C25 93.03(8) . . ?
C23 Tb2 C25 61.86(9) . . ?
C28 Tb2 C25 83.46(8) . . ?
C27 Tb2 C25 61.10(9) . . ?
C26 Tb2 C25 31.90(8) . . ?
C22 Tb2 C25 85.20(9) . . ?
C24 Tb2 C36 107.12(8) . . ?
C29 Tb2 C36 168.74(8) . . ?
C23 Tb2 C36 130.51(8) . . ?
C28 Tb2 C36 140.31(8) . . ?
C27 Tb2 C36 114.61(8) . . ?
C26 Tb2 C36 96.76(8) . . ?
C22 Tb2 C36 158.20(8) . . ?
C25 Tb2 C36 93.27(8) . . ?
C24 Tb2 C39 128.56(8) . 3_665 ?
C29 Tb2 C39 139.08(8) . 3_665 ?
C23 Tb2 C39 158.59(7) . 3_665 ?
C28 Tb2 C39 112.63(8) . 3_665 ?
C27 Tb2 C39 94.54(8) . 3_665 ?
C26 Tb2 C39 90.56(8) . 3_665 ?
C22 Tb2 C39 169.30(7) . 3_665 ?
C25 Tb2 C39 103.21(8) . 3_665 ?
C36 Tb2 C39 29.87(7) . 3_665 ?
C24 Tb2 C36 145.23(8) . 3_665 ?
C29 Tb2 C36 91.49(8) . 3_665 ?
C23 Tb2 C36 117.48(8) . 3_665 ?
C28 Tb2 C36 102.39(8) . 3_665 ?
C27 Tb2 C36 124.66(8) . 3_665 ?
C26 Tb2 C36 152.94(8) . 3_665 ?
C22 Tb2 C36 96.65(8) . 3_665 ?
C25 Tb2 C36 174.05(8) . 3_665 ?
C36 Tb2 C36 82.91(8) . 3_665 ?
C39 Tb2 C36 75.66(8) 3_665 3_665 ?
C24 Tb2 C37 96.67(8) . . ?
C29 Tb2 C37 156.67(8) . . ?
C23 Tb2 C37 107.96(8) . . ?
C28 Tb2 C37 169.48(8) . . ?
C27 Tb2 C37 142.27(8) . . ?
C26 Tb2 C37 116.52(8) . . ?
C22 Tb2 C37 129.04(8) . . ?
C25 Tb2 C37 99.00(8) . . ?
C36 Tb2 C37 29.77(7) . . ?
C39 Tb2 C37 56.86(7) 3_665 . ?
C36 Tb2 C37 75.43(7) 3_665 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 C1 C2 C3 -0.4(5) . . . . ?
Si1 C1 C2 C3 -178.7(3) . . . . ?
Tb1 C1 C2 C3 46.0(3) . . . . ?
C8 C1 C2 Tb1 -46.4(3) . . . . ?
Si1 C1 C2 Tb1 135.32(16) . . . . ?
C1 C2 C3 C4 -1.6(6) . . . . ?
Tb1 C2 C3 C4 44.9(3) . . . . ?
C1 C2 C3 Tb1 -46.5(3) . . . . ?
C2 C3 C4 C5 3.4(5) . . . . ?
Tb1 C3 C4 C5 48.1(3) . . . . ?
C2 C3 C4 Si2 -178.3(3) . . . . ?
Tb1 C3 C4 Si2 -133.61(17) . . . . ?
C2 C3 C4 Tb1 -44.7(3) . . . . ?
C3 C4 C5 C6 -1.1(5) . . . . ?
Si2 C4 C5 C6 -179.4(3) . . . . ?
Tb1 C4 C5 C6 47.0(3) . . . . ?
C3 C4 C5 Tb1 -48.1(3) . . . . ?
Si2 C4 C5 Tb1 133.58(16) . . . . ?
C4 C5 C6 C7 -1.7(6) . . . . ?
Tb1 C5 C6 C7 45.4(3) . . . . ?
C4 C5 C6 Tb1 -47.1(3) . . . . ?
C5 C6 C7 C8 0.5(6) . . . . ?
Tb1 C6 C7 C8 45.9(3) . . . . ?
C5 C6 C7 Tb1 -45.4(3) . . . . ?
C6 C7 C8 C1 1.8(6) . . . . ?
Tb1 C7 C8 C1 47.8(3) . . . . ?
C6 C7 C8 Tb1 -46.0(3) . . . . ?
C2 C1 C8 C7 -0.9(5) . . . . ?
Si1 C1 C8 C7 177.3(3) . . . . ?
Tb1 C1 C8 C7 -47.2(3) . . . . ?
C2 C1 C8 Tb1 46.3(3) . . . . ?
Si1 C1 C8 Tb1 -135.52(17) . . . . ?
C18 C15 C16 C17 -0.8(6) 3_666 . . . ?
Tb1 C15 C16 C17 51.3(3) . . . . ?
Tb1 C15 C16 C17 -51.1(3) 3_666 . . . ?
C18 C15 C16 Tb1 -52.1(3) 3_666 . . . ?
Tb1 C15 C16 Tb1 -102.40(6) 3_666 . . . ?
C18 C15 C16 Tb1 50.4(3) 3_666 . . 3_666 ?
Tb1 C15 C16 Tb1 102.40(6) . . . 3_666 ?
C15 C16 C17 C18 0.6(5) . . . . ?
Tb1 C16 C17 C18 50.6(3) . . . . ?
Tb1 C16 C17 C18 -50.4(3) 3_666 . . . ?
C15 C16 C17 Si3 179.4(3) . . . . ?
Tb1 C16 C17 Si3 -130.69(15) . . . . ?
Tb1 C16 C17 Si3 128.34(15) 3_666 . . . ?
C15 C16 C17 Tb1 51.0(3) . . . 3_666 ?
Tb1 C16 C17 Tb1 100.97(5) . . . 3_666 ?
C15 C16 C17 Tb1 -49.9(3) . . . . ?
Tb1 C16 C17 Tb1 -100.97(5) 3_666 . . . ?
C16 C17 C18 C15 -0.2(5) . . . 3_666 ?
Si3 C17 C18 C15 -178.9(3) . . . 3_666 ?
Tb1 C17 C18 C15 -51.1(3) 3_666 . . 3_666 ?
Tb1 C17 C18 C15 49.8(3) . . . 3_666 ?
C16 C17 C18 Tb1 51.0(3) . . . 3_666 ?
Si3 C17 C18 Tb1 -127.76(15) . . . 3_666 ?
Tb1 C17 C18 Tb1 100.96(6) . . . 3_666 ?
C16 C17 C18 Tb1 -50.0(3) . . . . ?
Si3 C17 C18 Tb1 131.28(16) . . . . ?
Tb1 C17 C18 Tb1 -100.96(6) 3_666 . . . ?
C29 C22 C23 C24 -2.9(5) . . . . ?
Si4 C22 C23 C24 179.9(3) . . . . ?
Tb2 C22 C23 C24 44.8(3) . . . . ?
C29 C22 C23 Tb2 -47.7(3) . . . . ?
Si4 C22 C23 Tb2 135.10(17) . . . . ?
C22 C23 C24 C25 0.0(6) . . . . ?
Tb2 C23 C24 C25 45.2(3) . . . . ?
C22 C23 C24 Tb2 -45.1(3) . . . . ?
C23 C24 C25 C26 3.1(6) . . . . ?
Tb2 C24 C25 C26 48.0(3) . . . . ?
C23 C24 C25 Si5 -179.8(3) . . . . ?
Tb2 C24 C25 Si5 -134.93(16) . . . . ?
C23 C24 C25 Tb2 -44.9(3) . . . . ?
C24 C25 C26 C27 -1.1(6) . . . . ?
Si5 C25 C26 C27 -178.1(3) . . . . ?
Tb2 C25 C26 C27 46.5(3) . . . . ?
C24 C25 C26 Tb2 -47.6(3) . . . . ?
Si5 C25 C26 Tb2 135.40(18) . . . . ?
C25 C26 C27 C28 -1.7(6) . . . . ?
Tb2 C26 C27 C28 44.9(3) . . . . ?
C25 C26 C27 Tb2 -46.6(3) . . . . ?
C26 C27 C28 C29 0.4(6) . . . . ?
Tb2 C27 C28 C29 45.4(3) . . . . ?
C26 C27 C28 Tb2 -45.0(3) . . . . ?
C27 C28 C29 C22 1.4(6) . . . . ?
Tb2 C28 C29 C22 47.1(3) . . . . ?
C27 C28 C29 Tb2 -45.7(3) . . . . ?
C23 C22 C29 C28 0.8(5) . . . . ?
Si4 C22 C29 C28 178.1(3) . . . . ?
Tb2 C22 C29 C28 -46.9(3) . . . . ?
C23 C22 C29 Tb2 47.7(3) . . . . ?
Si4 C22 C29 Tb2 -135.04(16) . . . . ?
C29 C22 Si4 C34 162.6(2) . . . . ?
C23 C22 Si4 C34 -19.7(3) . . . . ?
Tb2 C22 Si4 C34 72.6(2) . . . . ?
C29 C22 Si4 C33 -78.3(3) . . . . ?
C23 C22 Si4 C33 99.4(3) . . . . ?
Tb2 C22 Si4 C33 -168.4(2) . . . . ?
C29 C22 Si4 C35 41.8(3) . . . . ?
C23 C22 Si4 C35 -140.5(3) . . . . ?
Tb2 C22 Si4 C35 -48.3(3) . . . . ?
C39 C36 C37 C38 1.7(6) 3_665 . . . ?
Tb2 C36 C37 C38 51.7(3) . . . . ?
Tb2 C36 C37 C38 -49.8(3) 3_665 . . . ?
C39 C36 C37 Tb2 -49.9(3) 3_665 . . . ?
Tb2 C36 C37 Tb2 -101.47(6) 3_665 . . . ?
C39 C36 C37 Tb2 51.5(3) 3_665 . . 3_665 ?
Tb2 C36 C37 Tb2 101.47(6) . . . 3_665 ?
C36 C37 C38 C39 -1.1(5) . . . . ?
Tb2 C37 C38 C39 49.8(3) . . . . ?
Tb2 C37 C38 C39 -50.4(3) 3_665 . . . ?
C36 C37 C38 Si6 178.5(3) . . . . ?
Tb2 C37 C38 Si6 -130.64(15) . . . . ?
Tb2 C37 C38 Si6 129.12(15) 3_665 . . . ?
C36 C37 C38 Tb2 49.3(3) . . . 3_665 ?
Tb2 C37 C38 Tb2 100.24(5) . . . 3_665 ?
C36 C37 C38 Tb2 -50.9(3) . . . . ?
Tb2 C37 C38 Tb2 -100.24(5) 3_665 . . . ?
C37 C38 C39 C36 -0.2(5) . . . 3_665 ?
Si6 C38 C39 C36 -179.7(3) . . . 3_665 ?
Tb2 C38 C39 C36 -50.8(3) 3_665 . . 3_665 ?
Tb2 C38 C39 C36 49.3(3) . . . 3_665 ?
C37 C38 C39 Tb2 50.6(3) . . . 3_665 ?
Si6 C38 C39 Tb2 -128.96(16) . . . 3_665 ?
Tb2 C38 C39 Tb2 100.08(6) . . . 3_665 ?
C37 C38 C39 Tb2 -49.5(3) . . . . ?
Si6 C38 C39 Tb2 130.95(16) . . . . ?
Tb2 C38 C39 Tb2 -100.08(6) 3_665 . . . ?
C8 C1 Si1 C13 122.9(3) . . . . ?
C2 C1 Si1 C13 -58.6(3) . . . . ?
Tb1 C1 Si1 C13 29.8(3) . . . . ?
C8 C1 Si1 C12 -117.0(2) . . . . ?
C2 C1 Si1 C12 61.5(2) . . . . ?
Tb1 C1 Si1 C12 149.91(19) . . . . ?
C8 C1 Si1 C14 1.9(3) . . . . ?
C2 C1 Si1 C14 -179.6(2) . . . . ?
Tb1 C1 Si1 C14 -91.2(2) . . . . ?
C3 C4 Si2 C9 -121.5(2) . . . . ?
C5 C4 Si2 C9 57.1(2) . . . . ?
Tb1 C4 Si2 C9 146.1(2) . . . . ?
C3 C4 Si2 C10 120.4(2) . . . . ?
C5 C4 Si2 C10 -61.0(2) . . . . ?
Tb1 C4 Si2 C10 28.1(2) . . . . ?
C3 C4 Si2 C11 -1.5(3) . . . . ?
C5 C4 Si2 C11 177.1(2) . . . . ?
Tb1 C4 Si2 C11 -93.8(2) . . . . ?
C18 C17 Si3 C21 -131.2(2) . . . . ?
C16 C17 Si3 C21 49.9(2) . . . . ?
Tb1 C17 Si3 C21 139.56(17) 3_666 . . . ?
Tb1 C17 Si3 C21 -38.5(2) . . . . ?
C18 C17 Si3 C19 -13.0(2) . . . . ?
C16 C17 Si3 C19 168.06(19) . . . . ?
Tb1 C17 Si3 C19 -102.24(18) 3_666 . . . ?
Tb1 C17 Si3 C19 79.72(19) . . . . ?
C18 C17 Si3 C20 110.0(2) . . . . ?
C16 C17 Si3 C20 -69.0(2) . . . . ?
Tb1 C17 Si3 C20 20.7(2) 3_666 . . . ?
Tb1 C17 Si3 C20 -157.31(16) . . . . ?
C26 C25 Si5 C32 -8.6(3) . . . . ?
C24 C25 Si5 C32 173.8(2) . . . . ?
Tb2 C25 Si5 C32 85.8(2) . . . . ?
C26 C25 Si5 C30 -130.7(2) . . . . ?
C24 C25 Si5 C30 51.7(3) . . . . ?
Tb2 C25 Si5 C30 -36.3(3) . . . . ?
C26 C25 Si5 C31 109.6(2) . . . . ?
C24 C25 Si5 C31 -67.9(2) . . . . ?
Tb2 C25 Si5 C31 -155.9(2) . . . . ?
C39 C38 Si6 C40 13.1(2) . . . . ?
C37 C38 Si6 C40 -166.5(2) . . . . ?
Tb2 C38 Si6 C40 -77.64(19) 3_665 . . . ?
Tb2 C38 Si6 C40 105.19(18) . . . . ?
C39 C38 Si6 C41 131.1(2) . . . . ?
C37 C38 Si6 C41 -48.5(2) . . . . ?
Tb2 C38 Si6 C41 40.4(2) 3_665 . . . ?
Tb2 C38 Si6 C41 -136.76(17) . . . . ?
C39 C38 Si6 C42 -110.3(2) . . . . ?
C37 C38 Si6 C42 70.1(2) . . . . ?
Tb2 C38 Si6 C42 159.02(16) 3_665 . . . ?
Tb2 C38 Si6 C42 -18.2(2) . . . . ?

_refine_diff_density_max         1.096
_refine_diff_density_min         -1.238
_refine_diff_density_rms         0.117

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_fe0109_a
_database_code_depnum_ccdc_archive 'CCDC 1839500'
_audit_update_record             
;
2018-04-25 deposited with the CCDC.
2018-08-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C84 H144 Si12 Y4'
_chemical_formula_sum            'C84 H144 Si12 Y4'
_chemical_formula_weight         1846.70

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.761(8)
_cell_length_b                   13.119(6)
_cell_length_c                   15.744(8)
_cell_angle_alpha                87.01(4)
_cell_angle_beta                 81.33(5)
_cell_angle_gamma                86.58(5)
_cell_volume                     2395(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(1)
_cell_measurement_reflns_used    19151
_cell_measurement_theta_min      1.754
_cell_measurement_theta_max      25.446

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_F_000             972
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    2.588
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6043
_exptl_absorpt_correction_T_max  0.8293
_exptl_absorpt_process_details   'STOE X-RED'
_exptl_absorpt_special_details   'STOE X-RED'
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_type            STOE
_diffrn_detector_area_resol_mean 6.67
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_voltage           50
_diffrn_source_current           40
_diffrn_source_power             2.00
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_ambient_temperature      100(1)
_diffrn_measurement_method       'rotation method'
_diffrn_measurement_details      
; 232 frames, detector distance = 100 mm
;
_diffrn_reflns_number            19151
_diffrn_reflns_av_unetI/netI     0.0698
_diffrn_reflns_av_R_equivalents  0.0727
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.754
_diffrn_reflns_theta_max         25.446
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             8737
_reflns_number_gt                6643
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0665P)²+2.8238P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8737
_refine_ls_number_parameters     596
_refine_ls_number_restraints     1698
_refine_ls_R_factor_all          0.0917
_refine_ls_R_factor_gt           0.0669
_refine_ls_wR_factor_ref         0.1544
_refine_ls_wR_factor_gt          0.1432
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C2 C 0.7175(7) 0.4839(6) 0.2601(4) 0.0695(19) Uani 1 1 d . U . . .
H2 H 0.766879 0.537091 0.246442 0.083 Uiso 1 1 calc R U . . .
C3 C 0.6113(8) 0.5077(6) 0.2340(4) 0.073(2) Uani 1 1 d . U . . .
H3 H 0.607762 0.571904 0.206218 0.088 Uiso 1 1 calc R U . . .
C4 C 0.5082(8) 0.4582(6) 0.2395(4) 0.0698(18) Uani 1 1 d . U . . .
H4 H 0.452287 0.498145 0.215363 0.084 Uiso 1 1 calc R U . . .
C6 C 0.4676(7) 0.3623(6) 0.2728(4) 0.0638(17) Uani 1 1 d . U . . .
H6 H 0.391859 0.354611 0.264770 0.077 Uiso 1 1 calc R U . . .
C7 C 0.5139(6) 0.2765(5) 0.3148(4) 0.0538(14) Uani 1 1 d . U . . .
C8 C 0.6245(5) 0.2535(5) 0.3369(4) 0.0482(13) Uani 1 1 d . U . . .
H8 H 0.630897 0.187628 0.361145 0.058 Uiso 1 1 calc R U . . .
C9 C 0.7272(5) 0.3031(5) 0.3321(4) 0.0493(14) Uani 1 1 d . U . . .
H9 H 0.782811 0.261181 0.354680 0.059 Uiso 1 1 calc R U . . .
C10 C 0.7713(6) 0.3994(5) 0.3025(4) 0.0570(15) Uani 1 1 d . U . . .
C17 C 0.4234(5) 0.6012(4) 0.4379(3) 0.0370(11) Uani 1 1 d . U . . .
C18 C 0.5341(5) 0.6258(5) 0.4492(3) 0.0438(12) Uani 1 1 d . U . . .
H18 H 0.553208 0.689211 0.423564 0.053 Uiso 1 1 calc R U . . .
C19 C 0.6231(5) 0.5792(5) 0.4892(3) 0.0466(13) Uani 1 1 d . U . . .
H19 H 0.686366 0.619569 0.484226 0.056 Uiso 1 1 calc R U . . .
C20 C 0.6409(5) 0.4856(5) 0.5355(3) 0.0472(14) Uani 1 1 d . U . . .
H20 H 0.713322 0.479655 0.552805 0.057 Uiso 1 1 calc R U . . .
C24 C 0.9824(5) 0.1259(4) 0.7447(3) 0.0402(12) Uani 1 1 d . U . . .
C25 C 0.9791(5) 0.2144(4) 0.7926(3) 0.0405(12) Uani 1 1 d . U . . .
H25 H 1.044113 0.251603 0.775413 0.049 Uiso 1 1 calc R U . . .
C26 C 0.9037(5) 0.2622(4) 0.8598(3) 0.0409(12) Uani 1 1 d . U . . .
H26 H 0.931952 0.322781 0.874067 0.049 Uiso 1 1 calc R U . . .
C27 C 0.7968(5) 0.2419(5) 0.9109(3) 0.0394(11) Uani 1 1 d . U . . .
C28 C 0.7222(5) 0.1620(5) 0.9083(4) 0.0439(12) Uani 1 1 d . U . . .
H28 H 0.656567 0.169673 0.948952 0.053 Uiso 1 1 calc R U . . .
C29 C 0.7198(5) 0.0743(5) 0.8614(4) 0.0476(13) Uani 1 1 d . U . . .
H29 H 0.652642 0.039612 0.877355 0.057 Uiso 1 1 calc R U . . .
C30 C 0.7962(5) 0.0269(5) 0.7954(4) 0.0483(14) Uani 1 1 d . U . . .
H30 H 0.768664 -0.033318 0.779641 0.058 Uiso 1 1 calc R U . . .
C31 C 0.9031(5) 0.0483(5) 0.7481(3) 0.0408(12) Uani 1 1 d . U . . .
H31 H 0.928764 -0.001289 0.708511 0.049 Uiso 1 1 calc R U . . .
C38 C 0.9215(4) 0.0815(4) 1.0809(3) 0.0397(12) Uani 1 1 d . U . . .
H38 H 0.880848 0.123421 1.122100 0.048 Uiso 1 1 calc R U . . .
C39 C 0.8585(5) -0.0040(5) 1.0679(3) 0.0400(12) Uani 1 1 d . U . . .
H39 H 0.788039 -0.004629 1.103789 0.048 Uiso 1 1 calc R U . . .
C40 C 0.8758(4) -0.0884(4) 1.0142(3) 0.0359(11) Uani 1 1 d . U . . .
C41 C 0.9703(4) -0.1194(4) 0.9525(3) 0.0399(12) Uani 1 1 d . U . . .
H41 H 0.957836 -0.179900 0.927781 0.048 Uiso 1 1 calc R U . . .
Y1 Y 0.56843(5) 0.43216(4) 0.38709(3) 0.04345(17) Uani 1 1 d . . . . .
Y2 Y 0.92070(4) 0.07582(4) 0.90420(3) 0.03519(15) Uani 1 1 d . . . . .
Si1 Si 0.9157(5) 0.4015(5) 0.3017(4) 0.0453(13) Uani 0.452(9) 1 d D U P A 1
C11 C 0.9761(16) 0.5094(13) 0.2317(10) 0.078(6) Uani 0.452(9) 1 d D U P A 1
H11A H 1.057629 0.509197 0.232142 0.116 Uiso 0.452(9) 1 calc R U P A 1
H11B H 0.961489 0.502026 0.174039 0.116 Uiso 0.452(9) 1 calc R U P A 1
H11C H 0.940364 0.572687 0.252784 0.116 Uiso 0.452(9) 1 calc R U P A 1
C12 C 0.9896(12) 0.2822(11) 0.2576(12) 0.085(6) Uani 0.452(9) 1 d D U P A 1
H12A H 1.071030 0.284519 0.257526 0.127 Uiso 0.452(9) 1 calc R U P A 1
H12B H 0.961193 0.224379 0.292636 0.127 Uiso 0.452(9) 1 calc R U P A 1
H12C H 0.974693 0.275942 0.199831 0.127 Uiso 0.452(9) 1 calc R U P A 1
C13 C 0.9440(15) 0.4122(15) 0.4126(7) 0.074(5) Uani 0.452(9) 1 d D U P A 1
H13A H 1.025528 0.413475 0.412796 0.111 Uiso 0.452(9) 1 calc R U P A 1
H13B H 0.906774 0.474093 0.435504 0.111 Uiso 0.452(9) 1 calc R U P A 1
H13C H 0.914582 0.354618 0.447400 0.111 Uiso 0.452(9) 1 calc R U P A 1
Si1' Si 0.9289(4) 0.4280(4) 0.3326(4) 0.0521(13) Uani 0.548(9) 1 d D U P A 2
C11' C 0.9336(13) 0.5554(8) 0.3772(9) 0.077(4) Uani 0.548(9) 1 d D U P A 2
H11D H 0.908738 0.607288 0.337758 0.116 Uiso 0.548(9) 1 calc R U P A 2
H11E H 0.883550 0.558439 0.431241 0.116 Uiso 0.548(9) 1 calc R U P A 2
H11F H 1.010971 0.566489 0.385735 0.116 Uiso 0.548(9) 1 calc R U P A 2
C12' C 1.0362(13) 0.4202(17) 0.2321(8) 0.105(6) Uani 0.548(9) 1 d D U P A 2
H12D H 1.034657 0.354513 0.208334 0.158 Uiso 0.548(9) 1 calc R U P A 2
H12E H 1.017102 0.472765 0.191121 0.158 Uiso 0.548(9) 1 calc R U P A 2
H12F H 1.111824 0.429428 0.245470 0.158 Uiso 0.548(9) 1 calc R U P A 2
C13' C 0.9783(11) 0.3329(11) 0.4130(10) 0.079(5) Uani 0.548(9) 1 d D U P A 2
H13D H 0.977293 0.265311 0.392644 0.119 Uiso 0.548(9) 1 calc R U P A 2
H13E H 1.055164 0.346247 0.421175 0.119 Uiso 0.548(9) 1 calc R U P A 2
H13F H 0.927743 0.338198 0.466680 0.119 Uiso 0.548(9) 1 calc R U P A 2
Si2 Si 0.41836(17) 0.16574(16) 0.34068(12) 0.0588(5) Uani 1 1 d D U . . .
C14 C 0.4725(7) 0.0659(6) 0.2623(5) 0.082(2) Uani 1 1 d D U . . .
H14A H 0.472345 0.094121 0.204852 0.124 Uiso 1 1 calc R U . . .
H14B H 0.423433 0.009229 0.271942 0.124 Uiso 1 1 calc R U . . .
H14C H 0.549502 0.042972 0.269876 0.124 Uiso 1 1 calc R U . . .
C15 C 0.2658(6) 0.2046(8) 0.3321(5) 0.086(3) Uani 1 1 d D U . . .
H15A H 0.259134 0.224662 0.273455 0.129 Uiso 1 1 calc R U . . .
H15B H 0.241262 0.261117 0.368023 0.129 Uiso 1 1 calc R U . . .
H15C H 0.218319 0.148208 0.350345 0.129 Uiso 1 1 calc R U . . .
C16 C 0.4222(6) 0.1114(6) 0.4513(4) 0.071(2) Uani 1 1 d D U . . .
H16A H 0.373352 0.054589 0.461833 0.106 Uiso 1 1 calc R U . . .
H16B H 0.395437 0.162777 0.491930 0.106 Uiso 1 1 calc R U . . .
H16C H 0.499717 0.088593 0.457486 0.106 Uiso 1 1 calc R U . . .
Si3 Si 0.367(2) 0.7200(12) 0.3731(8) 0.046(3) Uani 0.35(3) 1 d D U P B 1
C21 C 0.485(3) 0.775(2) 0.2972(16) 0.066(8) Uani 0.35(3) 1 d D U P B 1
H21A H 0.525321 0.722746 0.262353 0.099 Uiso 0.35(3) 1 calc R U P B 1
H21B H 0.454303 0.827661 0.261051 0.099 Uiso 0.35(3) 1 calc R U P B 1
H21C H 0.538212 0.804507 0.328956 0.099 Uiso 0.35(3) 1 calc R U P B 1
C22 C 0.263(3) 0.668(2) 0.3101(15) 0.061(7) Uani 0.35(3) 1 d D U P B 1
H22A H 0.201505 0.639107 0.348750 0.091 Uiso 0.35(3) 1 calc R U P B 1
H22B H 0.233159 0.722288 0.275186 0.091 Uiso 0.35(3) 1 calc R U P B 1
H22C H 0.302223 0.616276 0.273829 0.091 Uiso 0.35(3) 1 calc R U P B 1
C23 C 0.291(3) 0.822(3) 0.440(2) 0.041(6) Uani 0.35(3) 1 d D U P B 1
H23A H 0.229410 0.794097 0.479491 0.061 Uiso 0.35(3) 1 calc R U P B 1
H23B H 0.344038 0.851377 0.471447 0.061 Uiso 0.35(3) 1 calc R U P B 1
H23C H 0.260129 0.874531 0.403541 0.061 Uiso 0.35(3) 1 calc R U P B 1
Si3' Si 0.3397(6) 0.6923(8) 0.3715(4) 0.0409(14) Uani 0.65(3) 1 d D U P B 2
C21' C 0.4336(12) 0.7424(12) 0.2755(7) 0.054(3) Uani 0.65(3) 1 d D U P B 2
H21D H 0.463484 0.686923 0.239725 0.081 Uiso 0.65(3) 1 calc R U P B 2
H21E H 0.389885 0.790668 0.243740 0.081 Uiso 0.65(3) 1 calc R U P B 2
H21F H 0.496326 0.775479 0.293082 0.081 Uiso 0.65(3) 1 calc R U P B 2
C22' C 0.2167(12) 0.6324(14) 0.3350(9) 0.072(4) Uani 0.65(3) 1 d D U P B 2
H22D H 0.166809 0.605870 0.384040 0.109 Uiso 0.65(3) 1 calc R U P B 2
H22E H 0.174400 0.682681 0.303954 0.109 Uiso 0.65(3) 1 calc R U P B 2
H22F H 0.245456 0.577667 0.298094 0.109 Uiso 0.65(3) 1 calc R U P B 2
C23' C 0.2837(19) 0.8015(16) 0.4389(15) 0.057(5) Uani 0.65(3) 1 d D U P B 2
H23D H 0.234622 0.776925 0.489231 0.085 Uiso 0.65(3) 1 calc R U P B 2
H23E H 0.346974 0.834365 0.455917 0.085 Uiso 0.65(3) 1 calc R U P B 2
H23F H 0.240533 0.849553 0.406574 0.085 Uiso 0.65(3) 1 calc R U P B 2
Si4 Si 1.11126(15) 0.10768(14) 0.65966(10) 0.0476(4) Uani 1 1 d D U . . .
C32 C 1.2438(7) 0.1721(9) 0.6862(6) 0.058(3) Uani 0.626(9) 1 d D U P C 1
H32A H 1.263186 0.143960 0.739984 0.087 Uiso 0.626(9) 1 calc R U P C 1
H32B H 1.307667 0.160265 0.641508 0.087 Uiso 0.626(9) 1 calc R U P C 1
H32C H 1.226595 0.244331 0.690296 0.087 Uiso 0.626(9) 1 calc R U P C 1
C33 C 1.0803(8) 0.1651(9) 0.5573(5) 0.057(3) Uani 0.626(9) 1 d D U P C 1
H33A H 1.054699 0.235385 0.564484 0.086 Uiso 0.626(9) 1 calc R U P C 1
H33B H 1.148805 0.161186 0.515605 0.086 Uiso 0.626(9) 1 calc R U P C 1
H33C H 1.021141 0.128957 0.537852 0.086 Uiso 0.626(9) 1 calc R U P C 1
C34 C 1.1613(11) -0.0289(7) 0.6481(8) 0.076(4) Uani 0.626(9) 1 d D U P C 1
H34A H 1.177161 -0.057923 0.702569 0.114 Uiso 0.626(9) 1 calc R U P C 1
H34B H 1.102394 -0.065780 0.628954 0.114 Uiso 0.626(9) 1 calc R U P C 1
H34C H 1.230059 -0.033551 0.606707 0.114 Uiso 0.626(9) 1 calc R U P C 1
C32' C 1.1543(16) 0.2356(10) 0.6198(11) 0.067(5) Uani 0.374(9) 1 d D U P C 2
H32D H 1.088851 0.274689 0.603321 0.101 Uiso 0.374(9) 1 calc R U P C 2
H32E H 1.183107 0.269177 0.664236 0.101 Uiso 0.374(9) 1 calc R U P C 2
H32F H 1.213405 0.229783 0.570796 0.101 Uiso 0.374(9) 1 calc R U P C 2
C33' C 1.0600(16) 0.0480(16) 0.5652(9) 0.077(6) Uani 0.374(9) 1 d D U P C 2
H33D H 0.999800 0.091389 0.545439 0.115 Uiso 0.374(9) 1 calc R U P C 2
H33E H 1.123180 0.040270 0.519278 0.115 Uiso 0.374(9) 1 calc R U P C 2
H33F H 1.031107 -0.017849 0.583231 0.115 Uiso 0.374(9) 1 calc R U P C 2
C34' C 1.2243(13) 0.0225(15) 0.6938(11) 0.066(6) Uani 0.374(9) 1 d D U P C 2
H34D H 1.193464 -0.042124 0.713522 0.099 Uiso 0.374(9) 1 calc R U P C 2
H34E H 1.284823 0.012538 0.646346 0.099 Uiso 0.374(9) 1 calc R U P C 2
H34F H 1.254525 0.051932 0.739787 0.099 Uiso 0.374(9) 1 calc R U P C 2
Si5 Si 0.737(4) 0.359(3) 0.982(2) 0.060(8) Uani 0.101(10) 1 d D U P D 1
C35 C 0.739(7) 0.484(4) 0.921(4) 0.081(16) Uani 0.101(10) 1 d D U P D 1
H35A H 0.817086 0.498379 0.897555 0.122 Uiso 0.101(10) 1 calc R U P D 1
H35B H 0.693840 0.482500 0.875647 0.122 Uiso 0.101(10) 1 calc R U P D 1
H35C H 0.707729 0.537234 0.959376 0.122 Uiso 0.101(10) 1 calc R U P D 1
C36 C 0.822(5) 0.368(6) 1.072(3) 0.072(14) Uani 0.101(10) 1 d D U P D 1
H36A H 0.900009 0.381838 1.048953 0.108 Uiso 0.101(10) 1 calc R U P D 1
H36B H 0.788776 0.422770 1.107660 0.108 Uiso 0.101(10) 1 calc R U P D 1
H36C H 0.820025 0.304999 1.105355 0.108 Uiso 0.101(10) 1 calc R U P D 1
C37 C 0.587(4) 0.333(5) 1.027(5) 0.079(14) Uani 0.101(10) 1 d D U P D 1
H37A H 0.585195 0.268447 1.058915 0.118 Uiso 0.101(10) 1 calc R U P D 1
H37B H 0.555410 0.386124 1.065404 0.118 Uiso 0.101(10) 1 calc R U P D 1
H37C H 0.541521 0.331390 0.981675 0.118 Uiso 0.101(10) 1 calc R U P D 1
Si5' Si 0.7440(3) 0.3356(3) 0.9951(3) 0.0460(8) Uani 0.899(10) 1 d D U P D 2
C35' C 0.6566(10) 0.4393(8) 0.9471(6) 0.095(4) Uani 0.899(10) 1 d D U P D 2
H35D H 0.702772 0.471152 0.898520 0.143 Uiso 0.899(10) 1 calc R U P D 2
H35E H 0.591343 0.411215 0.928675 0.143 Uiso 0.899(10) 1 calc R U P D 2
H35F H 0.630611 0.489265 0.989115 0.143 Uiso 0.899(10) 1 calc R U P D 2
C36' C 0.8658(7) 0.3966(7) 1.0320(6) 0.066(2) Uani 0.899(10) 1 d D U P D 2
H36D H 0.911586 0.428943 0.983553 0.098 Uiso 0.899(10) 1 calc R U P D 2
H36E H 0.836034 0.446779 1.072943 0.098 Uiso 0.899(10) 1 calc R U P D 2
H36F H 0.912486 0.345381 1.058381 0.098 Uiso 0.899(10) 1 calc R U P D 2
C37' C 0.6563(7) 0.2735(7) 1.0888(5) 0.075(3) Uani 0.899(10) 1 d D U P D 2
H37D H 0.702133 0.219952 1.113295 0.113 Uiso 0.899(10) 1 calc R U P D 2
H37E H 0.630271 0.323153 1.131101 0.113 Uiso 0.899(10) 1 calc R U P D 2
H37F H 0.591003 0.245103 1.070662 0.113 Uiso 0.899(10) 1 calc R U P D 2
Si6 Si 0.75252(14) -0.17831(14) 1.02718(11) 0.0466(4) Uani 1 1 d . U . . .
C42 C 0.6165(5) -0.1109(6) 1.0764(5) 0.068(2) Uani 1 1 d . U . . .
H42A H 0.599918 -0.051901 1.040837 0.103 Uiso 1 1 calc R U . . .
H42B H 0.625081 -0.090004 1.132533 0.103 Uiso 1 1 calc R U . . .
H42C H 0.554439 -0.156209 1.081259 0.103 Uiso 1 1 calc R U . . .
C43 C 0.7871(7) -0.2940(7) 1.0926(6) 0.089(3) Uani 1 1 d . U . . .
H43A H 0.732298 -0.344413 1.089087 0.133 Uiso 1 1 calc R U . . .
H43B H 0.783956 -0.276653 1.151424 0.133 Uiso 1 1 calc R U . . .
H43C H 0.863130 -0.321038 1.071237 0.133 Uiso 1 1 calc R U . . .
C44 C 0.7288(6) -0.2221(6) 0.9213(5) 0.069(2) Uani 1 1 d . U . . .
H44A H 0.712906 -0.163933 0.884610 0.104 Uiso 1 1 calc R U . . .
H44B H 0.664696 -0.265338 0.929249 0.104 Uiso 1 1 calc R U . . .
H44C H 0.796639 -0.259686 0.895432 0.104 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C2 C3 1.386(11) . ?
C2 C10 1.429(9) . ?
C2 Y1 2.544(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.399(12) . ?
C3 Y1 2.547(6) . ?
C3 H3 0.9300 . ?
C4 C6 1.419(11) . ?
C4 Y1 2.530(6) . ?
C4 H4 0.9300 . ?
C6 C7 1.400(9) . ?
C6 Y1 2.536(7) . ?
C6 H6 0.9300 . ?
C7 C8 1.408(9) . ?
C7 Si2 1.880(8) . ?
C7 Y1 2.549(7) . ?
C8 C9 1.396(9) . ?
C8 Y1 2.531(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.422(9) . ?
C9 Y1 2.528(6) . ?
C9 H9 0.9300 . ?
C10 Si1 1.699(9) . ?
C10 Si1' 2.042(10) . ?
C10 Y1 2.575(6) . ?
C17 C18 1.399(8) . ?
C17 C20 1.415(8) 2_666 ?
C17 Si3' 1.879(9) . ?
C17 Si3 1.955(13) . ?
C17 Y1 2.783(5) 2_666 ?
C17 Y1 2.791(5) . ?
C18 C19 1.397(8) . ?
C18 Y1 2.755(6) . ?
C18 Y1 2.765(6) 2_666 ?
C18 H18 0.9300 . ?
C19 C20 1.416(8) . ?
C19 Y1 2.739(6) . ?
C19 Y1 2.753(6) 2_666 ?
C19 H19 0.9300 . ?
C20 Y1 2.742(6) . ?
C20 Y1 2.762(6) 2_666 ?
C20 H20 0.9300 . ?
C24 C25 1.413(8) . ?
C24 C31 1.414(8) . ?
C24 Si4 1.877(5) . ?
C24 Y2 2.569(5) . ?
C25 C26 1.421(8) . ?
C25 Y2 2.513(5) . ?
C25 H25 0.9300 . ?
C26 C27 1.418(7) . ?
C26 Y2 2.512(6) . ?
C26 H26 0.9300 . ?
C27 C28 1.412(8) . ?
C27 Si5' 1.868(7) . ?
C27 Si5 1.98(4) . ?
C27 Y2 2.545(6) . ?
C28 C29 1.403(9) . ?
C28 Y2 2.525(6) . ?
C28 H28 0.9300 . ?
C29 C30 1.411(9) . ?
C29 Y2 2.555(6) . ?
C29 H29 0.9300 . ?
C30 C31 1.398(8) . ?
C30 Y2 2.544(6) . ?
C30 H30 0.9300 . ?
C31 Y2 2.544(5) . ?
C31 H31 0.9300 . ?
C38 C41 1.410(7) 2_757 ?
C38 C39 1.421(8) . ?
C38 Y2 2.717(6) 2_757 ?
C38 Y2 2.788(6) . ?
C38 H38 0.9300 . ?
C39 C40 1.414(8) . ?
C39 Y2 2.742(5) . ?
C39 Y2 2.799(6) 2_757 ?
C39 H39 0.9300 . ?
C40 C41 1.417(8) . ?
C40 Si6 1.904(5) . ?
C40 Y2 2.718(5) . ?
C40 Y2 2.898(5) 2_757 ?
C41 Y2 2.689(6) . ?
C41 Y2 2.856(6) 2_757 ?
C41 H41 0.9300 . ?
Si1 C13 1.841(11) . ?
Si1 C11 1.855(10) . ?
Si1 C12 1.860(12) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
Si1' C11' 1.854(11) . ?
Si1' C13' 1.861(10) . ?
Si1' C12' 1.872(10) . ?
C11' H11D 0.9600 . ?
C11' H11E 0.9600 . ?
C11' H11F 0.9600 . ?
C12' H12D 0.9600 . ?
C12' H12E 0.9600 . ?
C12' H12F 0.9600 . ?
C13' H13D 0.9600 . ?
C13' H13E 0.9600 . ?
C13' H13F 0.9600 . ?
Si2 C16 1.853(7) . ?
Si2 C15 1.858(7) . ?
Si2 C14 1.864(7) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
Si3 C21 1.849(12) . ?
Si3 C23 1.853(13) . ?
Si3 C22 1.862(13) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
Si3' C21' 1.848(9) . ?
Si3' C23' 1.857(10) . ?
Si3' C22' 1.865(10) . ?
C21' H21D 0.9600 . ?
C21' H21E 0.9600 . ?
C21' H21F 0.9600 . ?
C22' H22D 0.9600 . ?
C22' H22E 0.9600 . ?
C22' H22F 0.9600 . ?
C23' H23D 0.9600 . ?
C23' H23E 0.9600 . ?
C23' H23F 0.9600 . ?
Si4 C34' 1.812(11) . ?
Si4 C33 1.820(8) . ?
Si4 C32' 1.833(11) . ?
Si4 C34 1.862(9) . ?
Si4 C33' 1.908(11) . ?
Si4 C32 1.926(9) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C32' H32D 0.9600 . ?
C32' H32E 0.9600 . ?
C32' H32F 0.9600 . ?
C33' H33D 0.9600 . ?
C33' H33E 0.9600 . ?
C33' H33F 0.9600 . ?
C34' H34D 0.9600 . ?
C34' H34E 0.9600 . ?
C34' H34F 0.9600 . ?
Si5 C37 1.852(15) . ?
Si5 C35 1.856(15) . ?
Si5 C36 1.860(16) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
Si5' C37' 1.849(7) . ?
Si5' C35' 1.855(8) . ?
Si5' C36' 1.860(8) . ?
C35' H35D 0.9600 . ?
C35' H35E 0.9600 . ?
C35' H35F 0.9600 . ?
C36' H36D 0.9600 . ?
C36' H36E 0.9600 . ?
C36' H36F 0.9600 . ?
C37' H37D 0.9600 . ?
C37' H37E 0.9600 . ?
C37' H37F 0.9600 . ?
Si6 C43 1.849(7) . ?
Si6 C44 1.855(7) . ?
Si6 C42 1.863(7) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 C2 C10 136.9(8) . . ?
C3 C2 Y1 74.3(4) . . ?
C10 C2 Y1 75.0(3) . . ?
C3 C2 H2 111.5 . . ?
C10 C2 H2 111.5 . . ?
Y1 C2 H2 136.2 . . ?
C2 C3 C4 135.2(7) . . ?
C2 C3 Y1 74.1(4) . . ?
C4 C3 Y1 73.3(4) . . ?
C2 C3 H3 112.4 . . ?
C4 C3 H3 112.4 . . ?
Y1 C3 H3 137.4 . . ?
C3 C4 C6 135.9(7) . . ?
C3 C4 Y1 74.7(4) . . ?
C6 C4 Y1 74.0(4) . . ?
C3 C4 H4 112.0 . . ?
C6 C4 H4 112.0 . . ?
Y1 C4 H4 136.1 . . ?
C7 C6 C4 135.4(8) . . ?
C7 C6 Y1 74.5(4) . . ?
C4 C6 Y1 73.5(4) . . ?
C7 C6 H6 112.3 . . ?
C4 C6 H6 112.3 . . ?
Y1 C6 H6 136.6 . . ?
C6 C7 C8 131.6(7) . . ?
C6 C7 Si2 116.4(6) . . ?
C8 C7 Si2 111.9(5) . . ?
C6 C7 Y1 73.5(4) . . ?
C8 C7 Y1 73.2(4) . . ?
Si2 C7 Y1 138.9(3) . . ?
C9 C8 C7 137.0(6) . . ?
C9 C8 Y1 73.9(4) . . ?
C7 C8 Y1 74.6(4) . . ?
C9 C8 H8 111.5 . . ?
C7 C8 H8 111.5 . . ?
Y1 C8 H8 137.9 . . ?
C8 C9 C10 138.3(6) . . ?
C8 C9 Y1 74.1(3) . . ?
C10 C9 Y1 75.6(4) . . ?
C8 C9 H9 110.8 . . ?
C10 C9 H9 110.8 . . ?
Y1 C9 H9 137.2 . . ?
C9 C10 C2 129.4(7) . . ?
C9 C10 Si1 112.6(5) . . ?
C2 C10 Si1 116.8(6) . . ?
C9 C10 Si1' 116.5(5) . . ?
C2 C10 Si1' 113.9(6) . . ?
C9 C10 Y1 72.0(3) . . ?
C2 C10 Y1 72.6(4) . . ?
Si1 C10 Y1 147.1(4) . . ?
Si1' C10 Y1 130.3(4) . . ?
C18 C17 C20 131.9(5) . 2_666 ?
C18 C17 Si3' 118.3(5) . . ?
C20 C17 Si3' 109.7(5) 2_666 . ?
C18 C17 Si3 103.8(9) . . ?
C20 C17 Si3 124.3(9) 2_666 . ?
C18 C17 Y1 74.7(3) . 2_666 ?
C20 C17 Y1 73.6(3) 2_666 2_666 ?
Si3 C17 Y1 131.1(5) . 2_666 ?
C18 C17 Y1 74.0(3) . . ?
C20 C17 Y1 74.1(3) 2_666 . ?
Si3' C17 Y1 129.3(3) . . ?
Si3 C17 Y1 132.0(4) . . ?
Y1 C17 Y1 95.38(16) 2_666 . ?
C19 C18 C17 136.1(5) . . ?
C19 C18 Y1 74.6(4) . . ?
C17 C18 Y1 76.8(3) . . ?
C19 C18 Y1 74.9(3) . 2_666 ?
C17 C18 Y1 76.1(3) . 2_666 ?
Y1 C18 Y1 96.62(19) . 2_666 ?
C19 C18 H18 112.0 . . ?
C17 C18 H18 112.0 . . ?
Y1 C18 H18 131.2 . . ?
Y1 C18 H18 132.1 2_666 . ?
C18 C19 C20 135.8(6) . . ?
C18 C19 Y1 75.9(3) . . ?
C20 C19 Y1 75.2(4) . . ?
C18 C19 Y1 75.8(3) . 2_666 ?
C20 C19 Y1 75.5(3) . 2_666 ?
Y1 C19 Y1 97.28(19) . 2_666 ?
C18 C19 H19 112.1 . . ?
C20 C19 H19 112.1 . . ?
Y1 C19 H19 131.5 . . ?
Y1 C19 H19 131.2 2_666 . ?
C17 C20 C19 136.2(6) 2_666 . ?
C17 C20 Y1 76.8(3) 2_666 . ?
C19 C20 Y1 74.9(3) . . ?
C17 C20 Y1 76.4(3) 2_666 2_666 ?
C19 C20 Y1 74.8(3) . 2_666 ?
Y1 C20 Y1 96.99(19) . 2_666 ?
C17 C20 H20 111.9 2_666 . ?
C19 C20 H20 111.9 . . ?
Y1 C20 H20 131.0 . . ?
Y1 C20 H20 131.9 2_666 . ?
C25 C24 C31 131.0(5) . . ?
C25 C24 Si4 115.7(4) . . ?
C31 C24 Si4 113.3(4) . . ?
C25 C24 Y2 71.7(3) . . ?
C31 C24 Y2 72.9(3) . . ?
Si4 C24 Y2 138.6(3) . . ?
C24 C25 C26 137.5(6) . . ?
C24 C25 Y2 76.1(3) . . ?
C26 C25 Y2 73.6(3) . . ?
C24 C25 H25 111.2 . . ?
C26 C25 H25 111.2 . . ?
Y2 C25 H25 136.3 . . ?
C27 C26 C25 136.8(6) . . ?
C27 C26 Y2 75.0(3) . . ?
C25 C26 Y2 73.6(3) . . ?
C27 C26 H26 111.6 . . ?
C25 C26 H26 111.6 . . ?
Y2 C26 H26 137.3 . . ?
C28 C27 C26 130.5(5) . . ?
C28 C27 Si5' 113.9(4) . . ?
C26 C27 Si5' 115.6(5) . . ?
C28 C27 Si5 117.4(13) . . ?
C26 C27 Si5 111.2(13) . . ?
C28 C27 Y2 73.1(3) . . ?
C26 C27 Y2 72.4(3) . . ?
Si5' C27 Y2 135.5(3) . . ?
Si5 C27 Y2 145.3(11) . . ?
C29 C28 C27 137.6(5) . . ?
C29 C28 Y2 75.1(3) . . ?
C27 C28 Y2 74.6(3) . . ?
C29 C28 H28 111.2 . . ?
C27 C28 H28 111.2 . . ?
Y2 C28 H28 136.3 . . ?
C28 C29 C30 134.5(6) . . ?
C28 C29 Y2 72.8(3) . . ?
C30 C29 Y2 73.5(3) . . ?
C28 C29 H29 112.8 . . ?
C30 C29 H29 112.8 . . ?
Y2 C29 H29 138.4 . . ?
C31 C30 C29 135.5(6) . . ?
C31 C30 Y2 74.0(3) . . ?
C29 C30 Y2 74.3(3) . . ?
C31 C30 H30 112.2 . . ?
C29 C30 H30 112.2 . . ?
Y2 C30 H30 136.1 . . ?
C30 C31 C24 136.6(6) . . ?
C30 C31 Y2 74.1(3) . . ?
C24 C31 Y2 74.9(3) . . ?
C30 C31 H31 111.7 . . ?
C24 C31 H31 111.7 . . ?
Y2 C31 H31 136.2 . . ?
C41 C38 C39 136.6(5) 2_757 . ?
C41 C38 Y2 73.8(3) 2_757 2_757 ?
C39 C38 Y2 78.3(3) . 2_757 ?
C41 C38 Y2 78.2(3) 2_757 . ?
C39 C38 Y2 73.3(3) . . ?
Y2 C38 Y2 97.62(18) 2_757 . ?
C41 C38 H38 111.7 2_757 . ?
C39 C38 H38 111.7 . . ?
Y2 C38 H38 130.7 2_757 . ?
Y2 C38 H38 131.6 . . ?
C40 C39 C38 136.1(5) . . ?
C40 C39 Y2 74.1(3) . . ?
C38 C39 Y2 76.9(3) . . ?
C40 C39 Y2 79.6(3) . 2_757 ?
C38 C39 Y2 71.9(3) . 2_757 ?
Y2 C39 Y2 96.79(17) . 2_757 ?
C40 C39 H39 112.0 . . ?
C38 C39 H39 112.0 . . ?
Y2 C39 H39 132.0 . . ?
Y2 C39 H39 131.1 2_757 . ?
C39 C40 C41 131.4(5) . . ?
C39 C40 Si6 115.3(4) . . ?
C41 C40 Si6 113.3(4) . . ?
C39 C40 Y2 75.9(3) . . ?
C41 C40 Y2 73.7(3) . . ?
Si6 C40 Y2 130.5(2) . . ?
C39 C40 Y2 71.8(3) . 2_757 ?
C41 C40 Y2 74.1(3) . 2_757 ?
Si6 C40 Y2 134.5(2) . 2_757 ?
Y2 C40 Y2 95.01(16) . 2_757 ?
C38 C41 C40 135.9(6) 2_757 . ?
C38 C41 Y2 76.0(3) 2_757 . ?
C40 C41 Y2 76.0(3) . . ?
C38 C41 Y2 72.9(3) 2_757 2_757 ?
C40 C41 Y2 77.4(3) . 2_757 ?
Y2 C41 Y2 96.64(19) . 2_757 ?
C38 C41 H41 112.1 2_757 . ?
C40 C41 H41 112.1 . . ?
Y2 C41 H41 130.2 . . ?
Y2 C41 H41 133.1 2_757 . ?
C9 Y1 C4 91.4(2) . . ?
C9 Y1 C8 32.0(2) . . ?
C4 Y1 C8 82.8(2) . . ?
C9 Y1 C6 83.2(2) . . ?
C4 Y1 C6 32.5(3) . . ?
C8 Y1 C6 60.7(2) . . ?
C9 Y1 C2 61.1(2) . . ?
C4 Y1 C2 61.0(3) . . ?
C8 Y1 C2 83.4(2) . . ?
C6 Y1 C2 84.1(3) . . ?
C9 Y1 C3 82.6(2) . . ?
C4 Y1 C3 32.0(3) . . ?
C8 Y1 C3 91.5(2) . . ?
C6 Y1 C3 61.8(3) . . ?
C2 Y1 C3 31.6(3) . . ?
C9 Y1 C7 61.9(2) . . ?
C4 Y1 C7 61.8(2) . . ?
C8 Y1 C7 32.2(2) . . ?
C6 Y1 C7 32.0(2) . . ?
C2 Y1 C7 93.6(2) . . ?
C3 Y1 C7 84.4(3) . . ?
C9 Y1 C10 32.4(2) . . ?
C4 Y1 C10 84.2(2) . . ?
C8 Y1 C10 62.1(2) . . ?
C6 Y1 C10 93.9(2) . . ?
C2 Y1 C10 32.4(2) . . ?
C3 Y1 C10 61.5(2) . . ?
C7 Y1 C10 85.8(2) . . ?
C9 Y1 C19 117.2(2) . . ?
C4 Y1 C19 127.3(2) . . ?
C8 Y1 C19 143.5(2) . . ?
C6 Y1 C19 155.4(2) . . ?
C2 Y1 C19 93.8(2) . . ?
C3 Y1 C19 105.1(2) . . ?
C7 Y1 C19 170.48(18) . . ?
C10 Y1 C19 97.3(2) . . ?
C9 Y1 C20 101.0(2) . . ?
C4 Y1 C20 157.2(2) . . ?
C8 Y1 C20 117.5(2) . . ?
C6 Y1 C20 167.2(2) . . ?
C2 Y1 C20 108.6(2) . . ?
C3 Y1 C20 130.5(3) . . ?
C7 Y1 C20 140.98(19) . . ?
C10 Y1 C20 96.0(2) . . ?
C19 Y1 C20 29.93(18) . . ?
C9 Y1 C19 133.10(19) . 2_666 ?
C4 Y1 C19 110.0(2) . 2_666 ?
C8 Y1 C19 107.9(2) . 2_666 ?
C6 Y1 C19 93.1(2) . 2_666 ?
C2 Y1 C19 165.2(2) . 2_666 ?
C3 Y1 C19 135.8(2) . 2_666 ?
C7 Y1 C19 91.5(2) . 2_666 ?
C10 Y1 C19 162.20(19) . 2_666 ?
C19 Y1 C19 82.72(19) . 2_666 ?
C20 Y1 C19 75.16(17) . 2_666 ?
C9 Y1 C18 141.5(2) . . ?
C4 Y1 C18 102.3(2) . . ?
C8 Y1 C18 172.70(19) . . ?
C6 Y1 C18 126.1(2) . . ?
C2 Y1 C18 94.4(2) . . ?
C3 Y1 C18 90.3(2) . . ?
C7 Y1 C18 155.11(19) . . ?
C10 Y1 C18 112.8(2) . . ?
C19 Y1 C18 29.46(17) . . ?
C20 Y1 C18 56.59(18) . . ?
C19 Y1 C18 75.51(18) 2_666 . ?
C26 Y2 C25 32.84(17) . . ?
C26 Y2 C28 61.34(19) . . ?
C25 Y2 C28 84.03(19) . . ?
C26 Y2 C31 84.18(19) . . ?
C25 Y2 C31 61.14(19) . . ?
C28 Y2 C31 84.02(18) . . ?
C26 Y2 C30 92.5(2) . . ?
C25 Y2 C30 83.2(2) . . ?
C28 Y2 C30 61.6(2) . . ?
C31 Y2 C30 31.90(18) . . ?
C26 Y2 C27 32.56(17) . . ?
C25 Y2 C27 62.90(17) . . ?
C28 Y2 C27 32.33(19) . . ?
C31 Y2 C27 94.27(18) . . ?
C30 Y2 C27 84.9(2) . . ?
C26 Y2 C29 83.4(2) . . ?
C25 Y2 C29 92.1(2) . . ?
C28 Y2 C29 32.1(2) . . ?
C31 Y2 C29 61.35(19) . . ?
C30 Y2 C29 32.14(19) . . ?
C27 Y2 C29 61.9(2) . . ?
C26 Y2 C24 62.61(18) . . ?
C25 Y2 C24 32.25(18) . . ?
C28 Y2 C24 93.63(18) . . ?
C31 Y2 C24 32.11(18) . . ?
C30 Y2 C24 61.46(19) . . ?
C27 Y2 C24 86.24(17) . . ?
C29 Y2 C24 84.13(19) . . ?
C26 Y2 C41 171.92(17) . . ?
C25 Y2 C41 143.07(17) . . ?
C28 Y2 C41 126.49(19) . . ?
C31 Y2 C41 98.17(18) . . ?
C30 Y2 C41 93.6(2) . . ?
C27 Y2 C41 153.72(16) . . ?
C29 Y2 C41 104.5(2) . . ?
C24 Y2 C41 116.03(18) . . ?
C26 Y2 C38 142.06(17) . 2_757 ?
C25 Y2 C38 116.34(17) . 2_757 ?
C28 Y2 C38 156.55(19) . 2_757 ?
C31 Y2 C38 95.53(18) . 2_757 ?
C30 Y2 C38 107.2(2) . 2_757 ?
C27 Y2 C38 167.88(17) . 2_757 ?
C29 Y2 C38 129.5(2) . 2_757 ?
C24 Y2 C38 98.35(17) . 2_757 ?
C41 Y2 C38 30.24(16) . 2_757 ?
C26 Y2 C40 153.66(17) . . ?
C25 Y2 C40 173.42(17) . . ?
C28 Y2 C40 101.32(18) . . ?
C31 Y2 C40 115.24(18) . . ?
C30 Y2 C40 95.92(19) . . ?
C27 Y2 C40 123.58(17) . . ?
C29 Y2 C40 90.52(18) . . ?
C24 Y2 C40 142.36(18) . . ?
C41 Y2 C40 30.37(16) . . ?
C38 Y2 C40 57.64(16) 2_757 . ?
C26 Y2 C39 124.93(18) . . ?
C25 Y2 C39 155.23(18) . . ?
C28 Y2 C39 89.83(18) . . ?
C31 Y2 C39 142.09(18) . . ?
C30 Y2 C39 114.78(19) . . ?
C27 Y2 C39 100.23(17) . . ?
C29 Y2 C39 95.32(18) . . ?
C24 Y2 C39 172.38(18) . . ?
C41 Y2 C39 56.71(17) . . ?
C38 Y2 C39 76.11(17) 2_757 . ?
C40 Y2 C39 30.02(17) . . ?
C10 Si1 C13 108.9(7) . . ?
C10 Si1 C11 110.8(7) . . ?
C13 Si1 C11 110.6(8) . . ?
C10 Si1 C12 110.5(6) . . ?
C13 Si1 C12 109.1(9) . . ?
C11 Si1 C12 107.0(9) . . ?
Si1 C11 H11A 109.5 . . ?
Si1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si1 C12 H12A 109.5 . . ?
Si1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11' Si1' C13' 106.4(8) . . ?
C11' Si1' C12' 108.6(8) . . ?
C13' Si1' C12' 107.4(8) . . ?
C11' Si1' C10 113.4(6) . . ?
C13' Si1' C10 112.8(5) . . ?
C12' Si1' C10 108.1(6) . . ?
Si1' C11' H11D 109.5 . . ?
Si1' C11' H11E 109.5 . . ?
H11D C11' H11E 109.5 . . ?
Si1' C11' H11F 109.5 . . ?
H11D C11' H11F 109.5 . . ?
H11E C11' H11F 109.5 . . ?
Si1' C12' H12D 109.5 . . ?
Si1' C12' H12E 109.5 . . ?
H12D C12' H12E 109.5 . . ?
Si1' C12' H12F 109.5 . . ?
H12D C12' H12F 109.5 . . ?
H12E C12' H12F 109.5 . . ?
Si1' C13' H13D 109.5 . . ?
Si1' C13' H13E 109.5 . . ?
H13D C13' H13E 109.5 . . ?
Si1' C13' H13F 109.5 . . ?
H13D C13' H13F 109.5 . . ?
H13E C13' H13F 109.5 . . ?
C16 Si2 C15 107.3(4) . . ?
C16 Si2 C14 109.1(4) . . ?
C15 Si2 C14 110.0(4) . . ?
C16 Si2 C7 111.9(3) . . ?
C15 Si2 C7 111.4(4) . . ?
C14 Si2 C7 107.1(4) . . ?
Si2 C14 H14A 109.5 . . ?
Si2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si2 C15 H15A 109.5 . . ?
Si2 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si2 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si2 C16 H16A 109.5 . . ?
Si2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C21 Si3 C23 109.0(12) . . ?
C21 Si3 C22 108.6(10) . . ?
C23 Si3 C22 108.5(13) . . ?
C21 Si3 C17 111.1(10) . . ?
C23 Si3 C17 114.8(16) . . ?
C22 Si3 C17 104.6(8) . . ?
Si3 C21 H21A 109.5 . . ?
Si3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si3 C22 H22A 109.5 . . ?
Si3 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si3 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si3 C23 H23A 109.5 . . ?
Si3 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si3 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21' Si3' C23' 108.3(8) . . ?
C21' Si3' C22' 108.2(6) . . ?
C23' Si3' C22' 109.2(8) . . ?
C21' Si3' C17 110.9(5) . . ?
C23' Si3' C17 107.6(9) . . ?
C22' Si3' C17 112.6(6) . . ?
Si3' C21' H21D 109.5 . . ?
Si3' C21' H21E 109.5 . . ?
H21D C21' H21E 109.5 . . ?
Si3' C21' H21F 109.5 . . ?
H21D C21' H21F 109.5 . . ?
H21E C21' H21F 109.5 . . ?
Si3' C22' H22D 109.5 . . ?
Si3' C22' H22E 109.5 . . ?
H22D C22' H22E 109.5 . . ?
Si3' C22' H22F 109.5 . . ?
H22D C22' H22F 109.5 . . ?
H22E C22' H22F 109.5 . . ?
Si3' C23' H23D 109.5 . . ?
Si3' C23' H23E 109.5 . . ?
H23D C23' H23E 109.5 . . ?
Si3' C23' H23F 109.5 . . ?
H23D C23' H23F 109.5 . . ?
H23E C23' H23F 109.5 . . ?
C34' Si4 C32' 115.7(9) . . ?
C33 Si4 C34 110.6(6) . . ?
C34' Si4 C24 113.7(6) . . ?
C33 Si4 C24 110.1(4) . . ?
C32' Si4 C24 106.8(6) . . ?
C34 Si4 C24 112.9(4) . . ?
C34' Si4 C33' 107.4(9) . . ?
C32' Si4 C33' 105.4(8) . . ?
C24 Si4 C33' 107.2(6) . . ?
C33 Si4 C32 106.7(5) . . ?
C34 Si4 C32 104.0(6) . . ?
C24 Si4 C32 112.3(4) . . ?
Si4 C32 H32A 109.5 . . ?
Si4 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si4 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si4 C33 H33A 109.5 . . ?
Si4 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Si4 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si4 C34 H34A 109.5 . . ?
Si4 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Si4 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si4 C32' H32D 109.5 . . ?
Si4 C32' H32E 109.5 . . ?
H32D C32' H32E 109.5 . . ?
Si4 C32' H32F 109.5 . . ?
H32D C32' H32F 109.5 . . ?
H32E C32' H32F 109.5 . . ?
Si4 C33' H33D 109.5 . . ?
Si4 C33' H33E 109.5 . . ?
H33D C33' H33E 109.5 . . ?
Si4 C33' H33F 109.5 . . ?
H33D C33' H33F 109.5 . . ?
H33E C33' H33F 109.5 . . ?
Si4 C34' H34D 109.5 . . ?
Si4 C34' H34E 109.5 . . ?
H34D C34' H34E 109.5 . . ?
Si4 C34' H34F 109.5 . . ?
H34D C34' H34F 109.5 . . ?
H34E C34' H34F 109.5 . . ?
C37 Si5 C35 109.1(18) . . ?
C37 Si5 C36 108.8(17) . . ?
C35 Si5 C36 107.9(17) . . ?
C37 Si5 C27 106(3) . . ?
C35 Si5 C27 114(3) . . ?
C36 Si5 C27 111(3) . . ?
Si5 C35 H35A 109.5 . . ?
Si5 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Si5 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si5 C36 H36A 109.5 . . ?
Si5 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
Si5 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si5 C37 H37A 109.5 . . ?
Si5 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
Si5 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C37' Si5' C35' 110.0(5) . . ?
C37' Si5' C36' 109.1(5) . . ?
C35' Si5' C36' 106.8(5) . . ?
C37' Si5' C27 111.1(4) . . ?
C35' Si5' C27 108.4(4) . . ?
C36' Si5' C27 111.3(4) . . ?
Si5' C35' H35D 109.5 . . ?
Si5' C35' H35E 109.5 . . ?
H35D C35' H35E 109.5 . . ?
Si5' C35' H35F 109.5 . . ?
H35D C35' H35F 109.5 . . ?
H35E C35' H35F 109.5 . . ?
Si5' C36' H36D 109.5 . . ?
Si5' C36' H36E 109.5 . . ?
H36D C36' H36E 109.5 . . ?
Si5' C36' H36F 109.5 . . ?
H36D C36' H36F 109.5 . . ?
H36E C36' H36F 109.5 . . ?
Si5' C37' H37D 109.5 . . ?
Si5' C37' H37E 109.5 . . ?
H37D C37' H37E 109.5 . . ?
Si5' C37' H37F 109.5 . . ?
H37D C37' H37F 109.5 . . ?
H37E C37' H37F 109.5 . . ?
C43 Si6 C44 106.8(4) . . ?
C43 Si6 C42 111.1(4) . . ?
C44 Si6 C42 107.6(4) . . ?
C43 Si6 C40 110.3(3) . . ?
C44 Si6 C40 110.9(3) . . ?
C42 Si6 C40 110.0(3) . . ?
Si6 C42 H42A 109.5 . . ?
Si6 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
Si6 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si6 C43 H43A 109.5 . . ?
Si6 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
Si6 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Si6 C44 H44A 109.5 . . ?
Si6 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
Si6 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?

_refine_diff_density_max         1.587
_refine_diff_density_min         -0.830
_refine_diff_density_rms         0.081

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_fe0160_a
_database_code_depnum_ccdc_archive 'CCDC 1839501'
_audit_update_record             
;
2018-04-25 deposited with the CCDC.
2018-08-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H72 La2 Si6'
_chemical_formula_weight         1023.35

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   11.747(5)
_cell_length_b                   20.280(4)
_cell_length_c                   20.734(8)
_cell_angle_alpha                90
_cell_angle_beta                 94.11(3)
_cell_angle_gamma                90
_cell_volume                     4927(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    33493
_cell_measurement_theta_min      1.935
_cell_measurement_theta_max      25.203

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_F_000             2088
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_exptl_absorpt_coefficient_mu    1.889
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6186
_exptl_absorpt_correction_T_max  0.7567
_exptl_absorpt_process_details   'STOE X-RED'
_exptl_absorpt_special_details   'STOE X-RED'
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_type            STOE
_diffrn_detector_area_resol_mean 6.67
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_voltage           50
_diffrn_source_current           40
_diffrn_source_power             2.00
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_method       'rotation method'
_diffrn_measurement_details      
; 143 frames, detector distance = 100 mm
;
_diffrn_reflns_number            33493
_diffrn_reflns_av_unetI/netI     0.0194
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.935
_diffrn_reflns_theta_max         25.203
_diffrn_reflns_theta_full        25.203
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             33493
_reflns_number_gt                32468
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.929
_reflns_Friedel_fraction_max     0.983
_reflns_Friedel_fraction_full    0.983

_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0889P)²+35.5807P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_extinction_coef       0.0020(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 6705 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.016(11)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         33493
_refine_ls_number_parameters     939
_refine_ls_number_restraints     2200
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0476
_refine_ls_wR_factor_ref         0.1331
_refine_ls_wR_factor_gt          0.1299
_refine_ls_goodness_of_fit_ref   0.876
_refine_ls_restrained_S_all      0.850
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
La3 La 0.32408(6) 0.45992(4) -0.02846(4) 0.02334(19) Uani 1 1 d . . . . .
Si1 Si 0.9807(3) 0.9106(2) 0.3485(2) 0.0241(8) Uani 1 1 d . U . . .
C1 C 0.9396(11) 0.9331(7) 0.4310(7) 0.022(3) Uani 1 1 d . U . . .
La1 La 0.82250(6) 0.86932(4) 0.52044(4) 0.02185(19) Uani 1 1 d . . . . .
La4 La 0.14775(6) 0.65522(4) -0.03315(4) 0.02429(19) Uani 1 1 d . . . . .
Si2 Si 1.0096(4) 0.9396(2) 0.6849(2) 0.0301(9) Uani 1 1 d . U . . .
C2 C 0.8274(10) 0.9626(7) 0.4284(7) 0.023(3) Uani 1 1 d . U . . .
H2 H 0.794138 0.964836 0.386363 0.027 Uiso 1 1 calc R U . . .
La2 La 0.65684(6) 0.67261(4) 0.54309(4) 0.02184(19) Uani 1 1 d . . . . .
C5 C 0.8407(12) 0.9793(7) 0.5925(8) 0.026(3) Uani 1 1 d . U . . .
H5 H 0.815392 0.990470 0.632540 0.031 Uiso 1 1 calc R U . . .
Si5 Si 0.5597(4) 0.5707(2) 0.3703(2) 0.0289(9) Uani 1 1 d . U . . .
Si7 Si -0.1120(3) 0.6804(2) -0.1849(2) 0.0264(8) Uani 1 1 d . U . . .
C7 C 1.0226(11) 0.9276(7) 0.5512(7) 0.021(3) Uani 1 1 d . U . . .
H7 H 1.091688 0.912190 0.570085 0.025 Uiso 1 1 calc R U . . .
C6 C 0.9516(12) 0.9503(7) 0.5983(7) 0.023(3) Uani 1 1 d . U . . .
Si6 Si 0.4055(3) 0.6551(2) 0.67783(19) 0.0243(8) Uani 1 1 d . U . . .
C8 C 1.0181(11) 0.9216(7) 0.4830(7) 0.022(3) Uani 1 1 d . U . . .
H8 H 1.086561 0.905672 0.469365 0.026 Uiso 1 1 calc R U . . .
Si8 Si 0.0545(4) 0.7490(3) 0.1379(3) 0.0411(12) Uani 1 1 d . U . . .
C9 C 1.1278(12) 0.8748(10) 0.3521(7) 0.035(3) Uani 1 1 d . U . . .
H9A H 1.130864 0.836496 0.379323 0.052 Uiso 1 1 calc R U . . .
H9AB H 1.181606 0.906966 0.369395 0.052 Uiso 1 1 calc R U . . .
H9AC H 1.146286 0.862630 0.309328 0.052 Uiso 1 1 calc R U . . .
Si9 Si 0.5067(4) 0.6409(2) 0.0348(3) 0.0368(12) Uani 1 1 d . U . . .
C29 C 0.4992(12) 0.6185(7) 0.6173(8) 0.026(3) Uani 1 1 d . U . . .
C10 C 0.9801(13) 0.9852(8) 0.2954(8) 0.034(3) Uani 1 1 d . U . . .
H10A H 1.002709 0.972916 0.253509 0.051 Uiso 1 1 calc R U . . .
H10B H 1.032521 1.017287 0.314296 0.051 Uiso 1 1 calc R U . . .
H10C H 0.904658 1.003656 0.291272 0.051 Uiso 1 1 calc R U . . .
Si10 Si -0.0216(3) 0.4802(2) 0.0396(2) 0.0281(9) Uani 1 1 d . U . . .
C12 C 1.1058(17) 0.8663(11) 0.6949(10) 0.051(4) Uani 1 1 d . U . . .
H12A H 1.067133 0.828102 0.676913 0.076 Uiso 1 1 calc R U . . .
H12B H 1.125965 0.859160 0.740035 0.076 Uiso 1 1 calc R U . . .
H12C H 1.173685 0.874062 0.672857 0.076 Uiso 1 1 calc R U . . .
Si12 Si 0.4870(4) 0.3968(3) -0.1923(2) 0.0411(11) Uani 1 1 d . U . . .
C13 C 0.8917(15) 0.9282(13) 0.7394(9) 0.056(5) Uani 1 1 d . U . . .
H13A H 0.850699 0.968896 0.742554 0.083 Uiso 1 1 calc R U . . .
H13B H 0.923061 0.915336 0.781549 0.083 Uiso 1 1 calc R U . . .
H13C H 0.840765 0.894564 0.722163 0.083 Uiso 1 1 calc R U . . .
C14 C 1.0932(16) 1.0137(10) 0.7116(10) 0.048(4) Uani 1 1 d . U . . .
H14A H 1.155064 1.019733 0.684316 0.071 Uiso 1 1 calc R U . . .
H14B H 1.123143 1.007917 0.755530 0.071 Uiso 1 1 calc R U . . .
H14C H 1.044624 1.051845 0.708733 0.071 Uiso 1 1 calc R U . . .
C15 C 0.6012(12) 0.8049(7) 0.4923(7) 0.021(3) Uani 1 1 d . U . . .
C17 C 0.6901(11) 0.7977(7) 0.6131(8) 0.023(3) Uani 1 1 d . U . . .
H17 H 0.666327 0.810638 0.653062 0.028 Uiso 1 1 calc R U . . .
C16 C 0.6082(11) 0.8129(7) 0.5609(7) 0.021(3) Uani 1 1 d . U . . .
H16 H 0.543415 0.832973 0.575155 0.025 Uiso 1 1 calc R U . . .
C19 C 0.8725(12) 0.7394(8) 0.5740(8) 0.023(3) Uani 1 1 d . U . . .
H19 H 0.939195 0.723138 0.595055 0.028 Uiso 1 1 calc R U . . .
C18 C 0.7989(11) 0.7675(7) 0.6181(7) 0.023(3) Uani 1 1 d . U . . .
H18 H 0.829902 0.765654 0.660576 0.027 Uiso 1 1 calc R U . . .
C20 C 0.8704(12) 0.7295(8) 0.5056(8) 0.023(3) Uani 1 1 d . U . . .
C22 C 0.6779(11) 0.7769(8) 0.4503(7) 0.023(3) Uani 1 1 d . U . . .
H22 H 0.648555 0.779351 0.407477 0.028 Uiso 1 1 calc R U . . .
C21 C 0.7864(11) 0.7464(7) 0.4548(8) 0.023(3) Uani 1 1 d . U . . .
H21 H 0.808989 0.734078 0.414489 0.028 Uiso 1 1 calc R U . . .
C27 C 1.0126(13) 0.6035(8) 0.5165(11) 0.045(5) Uani 1 1 d . U . . .
H27A H 0.954719 0.576354 0.494917 0.067 Uiso 1 1 calc R U . . .
H27B H 1.000309 0.605807 0.561753 0.067 Uiso 1 1 calc R U . . .
H27C H 1.086328 0.584739 0.511123 0.067 Uiso 1 1 calc R U . . .
C26 C 1.0112(13) 0.6804(10) 0.3934(9) 0.038(4) Uani 1 1 d . U . . .
H26A H 0.943409 0.658942 0.375263 0.057 Uiso 1 1 calc R U . . .
H26B H 1.076946 0.655202 0.383635 0.057 Uiso 1 1 calc R U . . .
H26C H 1.016089 0.723769 0.375141 0.057 Uiso 1 1 calc R U . . .
C25 C 0.3965(12) 0.7692(8) 0.4023(8) 0.031(3) Uani 1 1 d . U . . .
H25A H 0.329542 0.785202 0.377959 0.047 Uiso 1 1 calc R U . . .
H25B H 0.375454 0.734982 0.431114 0.047 Uiso 1 1 calc R U . . .
H25C H 0.449206 0.752030 0.373267 0.047 Uiso 1 1 calc R U . . .
C24 C 0.3652(11) 0.8695(8) 0.5086(8) 0.031(3) Uani 1 1 d . U . . .
H24A H 0.401250 0.904939 0.533049 0.046 Uiso 1 1 calc R U . . .
H24B H 0.346657 0.834683 0.537396 0.046 Uiso 1 1 calc R U . . .
H24C H 0.296721 0.885313 0.485689 0.046 Uiso 1 1 calc R U . . .
C23 C 0.4993(12) 0.9057(9) 0.3953(9) 0.035(4) Uani 1 1 d . U . . .
H23A H 0.564024 0.893603 0.372113 0.052 Uiso 1 1 calc R U . . .
H23B H 0.516979 0.944651 0.420372 0.052 Uiso 1 1 calc R U . . .
H23C H 0.435105 0.914210 0.365188 0.052 Uiso 1 1 calc R U . . .
C28 C 1.1301(12) 0.7362(9) 0.5144(10) 0.039(4) Uani 1 1 d . U . . .
H28A H 1.199426 0.714674 0.504392 0.058 Uiso 1 1 calc R U . . .
H28B H 1.128155 0.740109 0.560453 0.058 Uiso 1 1 calc R U . . .
H28C H 1.126975 0.779354 0.495269 0.058 Uiso 1 1 calc R U . . .
C11 C 0.8742(12) 0.8506(8) 0.3104(7) 0.031(3) Uani 1 1 d . U . . .
H11A H 0.878114 0.851085 0.264347 0.047 Uiso 1 1 calc R U . . .
H11B H 0.798819 0.862918 0.320917 0.047 Uiso 1 1 calc R U . . .
H11C H 0.891219 0.807044 0.326574 0.047 Uiso 1 1 calc R U . . .
Si11 Si 0.5091(3) 0.4067(2) 0.1458(2) 0.0297(9) Uani 1 1 d . U . . .
C30 C 0.6055(12) 0.5926(7) 0.6417(8) 0.027(3) Uani 1 1 d . U . . .
H30 H 0.615758 0.596218 0.686444 0.032 Uiso 1 1 calc R U . . .
C33 C 0.6753(12) 0.5522(8) 0.4882(8) 0.027(3) Uani 1 1 d . U . . .
H33 H 0.721886 0.536322 0.457253 0.032 Uiso 1 1 calc R U . . .
C32 C 0.7273(13) 0.5456(8) 0.5519(8) 0.029(3) Uani 1 1 d . U . . .
H32 H 0.797707 0.524600 0.552211 0.035 Uiso 1 1 calc R U . . .
C31 C 0.6994(12) 0.5627(8) 0.6150(8) 0.026(3) Uani 1 1 d . U . . .
H31 H 0.756800 0.551492 0.646349 0.032 Uiso 1 1 calc R U . . .
C3 C 0.7558(12) 0.9889(8) 0.4736(8) 0.024(3) Uani 1 1 d . U . . .
H3 H 0.689018 1.006482 0.453903 0.029 Uiso 1 1 calc R U . . .
Si3 Si 0.4644(3) 0.8376(2) 0.4497(2) 0.0236(8) Uani 1 1 d . U . . .
C39 C 0.2669(13) 0.6095(8) 0.6750(9) 0.036(4) Uani 1 1 d . U . . .
H39A H 0.220144 0.627296 0.706980 0.054 Uiso 1 1 calc R U . . .
H39B H 0.281115 0.563682 0.683800 0.054 Uiso 1 1 calc R U . . .
H39C H 0.228202 0.614265 0.632920 0.054 Uiso 1 1 calc R U . . .
C38 C 0.4719(13) 0.6490(8) 0.7617(7) 0.032(3) Uani 1 1 d . U . . .
H38A H 0.486350 0.603578 0.772274 0.048 Uiso 1 1 calc R U . . .
H38B H 0.421206 0.667388 0.791220 0.048 Uiso 1 1 calc R U . . .
H38C H 0.542572 0.673012 0.764801 0.048 Uiso 1 1 calc R U . . .
C37 C 0.3739(14) 0.7427(8) 0.6578(8) 0.034(3) Uani 1 1 d . U . . .
H37A H 0.443306 0.767820 0.661786 0.051 Uiso 1 1 calc R U . . .
H37B H 0.321323 0.759884 0.686911 0.051 Uiso 1 1 calc R U . . .
H37C H 0.340692 0.745729 0.614178 0.051 Uiso 1 1 calc R U . . .
C36 C 0.4479(12) 0.6216(7) 0.5528(7) 0.021(3) Uani 1 1 d . U . . .
H36 H 0.375285 0.640033 0.552055 0.026 Uiso 1 1 calc R U . . .
C35 C 0.4763(12) 0.6046(7) 0.4893(8) 0.025(3) Uani 1 1 d . U . . .
H35 H 0.416871 0.614181 0.458702 0.030 Uiso 1 1 calc R U . . .
C34 C 0.5711(12) 0.5768(7) 0.4601(8) 0.022(3) Uani 1 1 d . U . . .
C43 C -0.0159(12) 0.7093(7) -0.1142(8) 0.025(3) Uani 1 1 d . U . . .
C42 C 0.4143(14) 0.5906(9) 0.3335(8) 0.040(4) Uani 1 1 d . U . . .
H42A H 0.388211 0.630971 0.351640 0.059 Uiso 1 1 calc R U . . .
H42B H 0.362776 0.555559 0.342262 0.059 Uiso 1 1 calc R U . . .
H42C H 0.417135 0.595641 0.287582 0.059 Uiso 1 1 calc R U . . .
C41 C 0.5950(16) 0.4840(9) 0.3465(8) 0.040(4) Uani 1 1 d . U . . .
H41A H 0.532692 0.455303 0.354938 0.060 Uiso 1 1 calc R U . . .
H41B H 0.662734 0.469623 0.371179 0.060 Uiso 1 1 calc R U . . .
H41C H 0.607456 0.482684 0.301277 0.060 Uiso 1 1 calc R U . . .
C40 C 0.6610(14) 0.6284(9) 0.3334(8) 0.037(4) Uani 1 1 d . U . . .
H40A H 0.664349 0.618104 0.288424 0.055 Uiso 1 1 calc R U . . .
H40B H 0.735550 0.623722 0.355092 0.055 Uiso 1 1 calc R U . . .
H40C H 0.634990 0.672920 0.337897 0.055 Uiso 1 1 calc R U . . .
C84 C 0.482(3) 0.3141(12) -0.2345(10) 0.091(9) Uani 1 1 d . U . . .
H84A H 0.497859 0.320011 -0.278999 0.136 Uiso 1 1 calc R U . . .
H84B H 0.408189 0.294870 -0.232198 0.136 Uiso 1 1 calc R U . . .
H84C H 0.538959 0.285508 -0.213782 0.136 Uiso 1 1 calc R U . . .
C83 C 0.6316(18) 0.434(2) -0.1936(12) 0.096(10) Uani 1 1 d . U . . .
H83A H 0.651081 0.438174 -0.237551 0.144 Uiso 1 1 calc R U . . .
H83B H 0.686214 0.405262 -0.170655 0.144 Uiso 1 1 calc R U . . .
H83C H 0.632402 0.476036 -0.173241 0.144 Uiso 1 1 calc R U . . .
C82 C 0.3851(16) 0.4540(10) -0.2372(8) 0.045(4) Uani 1 1 d . U . . .
H82A H 0.381917 0.494849 -0.214059 0.067 Uiso 1 1 calc R U . . .
H82B H 0.310586 0.434322 -0.241187 0.067 Uiso 1 1 calc R U . . .
H82C H 0.410404 0.462146 -0.279493 0.067 Uiso 1 1 calc R U . . .
C81 C 0.6526(12) 0.4470(9) 0.1502(8) 0.036(4) Uani 1 1 d . U . . .
H81A H 0.704405 0.420667 0.127347 0.054 Uiso 1 1 calc R U . . .
H81B H 0.680929 0.451040 0.194644 0.054 Uiso 1 1 calc R U . . .
H81C H 0.646226 0.490011 0.130952 0.054 Uiso 1 1 calc R U . . .
C80 C 0.5258(15) 0.3274(10) 0.1912(10) 0.050(5) Uani 1 1 d . U . . .
H80A H 0.453277 0.305521 0.190867 0.075 Uiso 1 1 calc R U . . .
H80B H 0.553515 0.336211 0.235023 0.075 Uiso 1 1 calc R U . . .
H80C H 0.579174 0.299674 0.171031 0.075 Uiso 1 1 calc R U . . .
C79 C 0.4035(14) 0.4573(11) 0.1870(8) 0.045(4) Uani 1 1 d . U . . .
H79A H 0.401118 0.500959 0.169149 0.067 Uiso 1 1 calc R U . . .
H79B H 0.425539 0.459454 0.232416 0.067 Uiso 1 1 calc R U . . .
H79C H 0.329316 0.437407 0.180604 0.067 Uiso 1 1 calc R U . . .
C78 C 0.5273(12) 0.4066(7) 0.0120(8) 0.023(3) Uani 1 1 d . U . . .
H78 H 0.596143 0.423419 0.029777 0.028 Uiso 1 1 calc R U . . .
C77 C 0.5248(12) 0.4045(8) -0.0569(8) 0.026(3) Uani 1 1 d . U . . .
H77 H 0.591925 0.420470 -0.072323 0.031 Uiso 1 1 calc R U . . .
C76 C 0.4451(13) 0.3842(8) -0.1077(8) 0.031(3) Uani 1 1 d . U . . .
C75 C 0.3317(13) 0.3556(8) -0.1072(9) 0.033(3) Uani 1 1 d . U . . .
H75 H 0.298130 0.349231 -0.148691 0.040 Uiso 1 1 calc R U . . .
C74 C 0.2606(13) 0.3354(7) -0.0596(9) 0.030(3) Uani 1 1 d . U . . .
H74 H 0.193794 0.315890 -0.077280 0.036 Uiso 1 1 calc R U . . .
C73 C 0.2653(13) 0.3374(8) 0.0079(9) 0.031(3) Uani 1 1 d . U . . .
H73 H 0.201102 0.318753 0.024344 0.038 Uiso 1 1 calc R U . . .
C72 C 0.3438(11) 0.3608(7) 0.0567(8) 0.028(3) Uani 1 1 d . U . . .
H72 H 0.316498 0.355974 0.097461 0.033 Uiso 1 1 calc R U . . .
C71 C 0.4544(12) 0.3901(7) 0.0603(8) 0.025(3) Uani 1 1 d . U . . .
C4 C 0.7608(12) 0.9950(7) 0.5420(8) 0.025(3) Uani 1 1 d . U . . .
H4 H 0.695245 1.014035 0.556473 0.030 Uiso 1 1 calc R U . . .
Si4 Si 1.0056(3) 0.6869(2) 0.4816(2) 0.0258(9) Uani 1 1 d . U . . .
C49 C -0.0351(13) 0.7161(8) 0.0127(8) 0.030(3) Uani 1 1 d . U . . .
H49 H -0.092672 0.703377 0.038592 0.036 Uiso 1 1 calc R U . . .
C48 C 0.0595(12) 0.7440(8) 0.0491(8) 0.026(3) Uani 1 1 d . U . . .
C47 C 0.1610(14) 0.7737(9) 0.0273(9) 0.036(3) Uani 1 1 d . U . . .
H47 H 0.206471 0.791340 0.061687 0.043 Uiso 1 1 calc R U . . .
C46 C 0.2103(13) 0.7835(9) -0.0319(9) 0.034(3) Uani 1 1 d . U . . .
H46 H 0.279704 0.805578 -0.026290 0.041 Uiso 1 1 calc R U . . .
C45 C 0.1817(13) 0.7684(8) -0.0975(9) 0.031(3) Uani 1 1 d . U . . .
H45 H 0.237914 0.781250 -0.124318 0.038 Uiso 1 1 calc R U . . .
C44 C 0.0888(11) 0.7389(7) -0.1313(8) 0.028(3) Uani 1 1 d . U . . .
H44 H 0.096219 0.738064 -0.175663 0.033 Uiso 1 1 calc R U . . .
C59 C 0.1900(11) 0.5432(8) 0.0484(8) 0.024(3) Uani 1 1 d . U . . .
H59 H 0.168465 0.537094 0.090312 0.029 Uiso 1 1 calc R U . . .
C58 C 0.2981(12) 0.5753(8) 0.0488(8) 0.028(3) Uani 1 1 d . U . . .
H58 H 0.328265 0.583338 0.090801 0.033 Uiso 1 1 calc R U . . .
C57 C 0.3709(12) 0.5979(7) 0.0031(9) 0.027(3) Uani 1 1 d . U . . .
C56 C 0.0581(16) 0.8392(11) 0.1610(10) 0.053(5) Uani 1 1 d . U . . .
H56A H -0.007649 0.861058 0.140794 0.080 Uiso 1 1 calc R U . . .
H56B H 0.126102 0.859135 0.146773 0.080 Uiso 1 1 calc R U . . .
H56C H 0.057687 0.843254 0.207088 0.080 Uiso 1 1 calc R U . . .
C55 C -0.0758(17) 0.7125(9) 0.1685(8) 0.044(4) Uani 1 1 d . U . . .
H55A H -0.142007 0.732896 0.147186 0.066 Uiso 1 1 calc R U . . .
H55B H -0.075502 0.719763 0.214222 0.066 Uiso 1 1 calc R U . . .
H55C H -0.077263 0.666023 0.159810 0.066 Uiso 1 1 calc R U . . .
C54 C 0.179(2) 0.7057(17) 0.1793(11) 0.082(9) Uani 1 1 d . U . . .
H54A H 0.186207 0.662452 0.161106 0.122 Uiso 1 1 calc R U . . .
H54B H 0.168598 0.701903 0.224646 0.122 Uiso 1 1 calc R U . . .
H54C H 0.247697 0.730344 0.173591 0.122 Uiso 1 1 calc R U . . .
C53 C -0.2259(12) 0.7438(9) -0.2011(8) 0.036(4) Uani 1 1 d . U . . .
H53A H -0.191260 0.785848 -0.208176 0.054 Uiso 1 1 calc R U . . .
H53B H -0.271613 0.746675 -0.164676 0.054 Uiso 1 1 calc R U . . .
H53C H -0.273173 0.731509 -0.238873 0.054 Uiso 1 1 calc R U . . .
C52 C -0.1821(14) 0.5997(9) -0.1690(9) 0.041(4) Uani 1 1 d . U . . .
H52A H -0.236021 0.589225 -0.204482 0.061 Uiso 1 1 calc R U . . .
H52B H -0.221030 0.602818 -0.129926 0.061 Uiso 1 1 calc R U . . .
H52C H -0.125219 0.565735 -0.164372 0.061 Uiso 1 1 calc R U . . .
C51 C -0.0321(12) 0.6689(9) -0.2588(8) 0.033(3) Uani 1 1 d . U . . .
H51A H -0.081900 0.649925 -0.292586 0.050 Uiso 1 1 calc R U . . .
H51B H 0.031537 0.640011 -0.249079 0.050 Uiso 1 1 calc R U . . .
H51C H -0.005008 0.710833 -0.272742 0.050 Uiso 1 1 calc R U . . .
C50 C -0.0635(13) 0.7029(8) -0.0538(8) 0.027(3) Uani 1 1 d . U . . .
H50 H -0.135858 0.684290 -0.059318 0.033 Uiso 1 1 calc R U . . .
C68 C -0.0695(13) 0.5393(9) 0.1008(10) 0.043(4) Uani 1 1 d . U . . .
H68A H -0.009877 0.545094 0.134443 0.065 Uiso 1 1 calc R U . . .
H68B H -0.136416 0.522279 0.119043 0.065 Uiso 1 1 calc R U . . .
H68C H -0.087057 0.580938 0.080464 0.065 Uiso 1 1 calc R U . . .
C67 C 0.502(2) 0.7283(11) 0.0096(19) 0.094(11) Uani 1 1 d . U . . .
H67A H 0.488067 0.730868 -0.036545 0.141 Uiso 1 1 calc R U . . .
H67B H 0.573891 0.748894 0.022199 0.141 Uiso 1 1 calc R U . . .
H67C H 0.442150 0.750539 0.029951 0.141 Uiso 1 1 calc R U . . .
C66 C 0.5226(17) 0.6372(11) 0.1240(11) 0.056(5) Uani 1 1 d . U . . .
H66A H 0.521937 0.591980 0.137694 0.084 Uiso 1 1 calc R U . . .
H66B H 0.460575 0.660372 0.141494 0.084 Uiso 1 1 calc R U . . .
H66C H 0.593555 0.657259 0.139133 0.084 Uiso 1 1 calc R U . . .
C65 C 0.6309(14) 0.5987(11) 0.0035(11) 0.055(5) Uani 1 1 d . U . . .
H65A H 0.629063 0.552763 0.014632 0.082 Uiso 1 1 calc R U . . .
H65B H 0.700050 0.618101 0.022355 0.082 Uiso 1 1 calc R U . . .
H65C H 0.628138 0.603262 -0.042649 0.082 Uiso 1 1 calc R U . . .
C64 C 0.3607(12) 0.5960(8) -0.0659(9) 0.027(3) Uani 1 1 d . U . . .
H64 H 0.423222 0.615205 -0.083684 0.032 Uiso 1 1 calc R U . . .
C63 C 0.2798(13) 0.5724(8) -0.1141(8) 0.031(3) Uani 1 1 d . U . . .
H63 H 0.302569 0.579232 -0.155611 0.038 Uiso 1 1 calc R U . . .
C62 C 0.1707(12) 0.5402(8) -0.1142(8) 0.028(3) Uani 1 1 d . U . . .
H62 H 0.138568 0.532480 -0.155851 0.033 Uiso 1 1 calc R U . . .
C61 C 0.1013(12) 0.5178(8) -0.0665(8) 0.025(3) Uani 1 1 d . U . . .
H61 H 0.035378 0.497490 -0.084296 0.030 Uiso 1 1 calc R U . . .
C60 C 0.1062(11) 0.5181(8) 0.0025(8) 0.024(3) Uani 1 1 d . U . . .
C70 C -0.1420(12) 0.4657(9) -0.0222(9) 0.039(4) Uani 1 1 d . U . . .
H70A H -0.158981 0.505884 -0.045446 0.059 Uiso 1 1 calc R U . . .
H70B H -0.208039 0.451700 -0.001183 0.059 Uiso 1 1 calc R U . . .
H70C H -0.120911 0.432215 -0.051768 0.059 Uiso 1 1 calc R U . . .
C69 C 0.0195(13) 0.4017(9) 0.0791(10) 0.040(4) Uani 1 1 d . U . . .
H69A H 0.026074 0.368191 0.046867 0.060 Uiso 1 1 calc R U . . .
H69B H -0.037713 0.388947 0.107564 0.060 Uiso 1 1 calc R U . . .
H69C H 0.091426 0.406838 0.103594 0.060 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
La3 C72 2.674(16) . ?
La3 C75 2.677(17) . ?
La3 C74 2.698(15) . ?
La3 C78 2.699(14) . ?
La3 C73 2.700(16) . ?
La3 C71 2.708(15) . ?
La3 C77 2.714(15) . ?
La3 C76 2.723(16) . ?
La3 C58 2.865(16) . ?
La3 C59 2.870(15) . ?
La3 C64 2.908(16) . ?
La3 C63 2.914(16) . ?
Si1 C1 1.866(16) . ?
Si1 C9 1.870(15) . ?
Si1 C10 1.871(17) . ?
Si1 C11 1.879(16) . ?
C1 C8 1.39(2) . ?
C1 C2 1.445(19) . ?
C1 La1 2.715(14) . ?
La1 C7 2.667(13) . ?
La1 C5 2.684(15) . ?
La1 C2 2.691(15) . ?
La1 C6 2.693(14) . ?
La1 C8 2.695(14) . ?
La1 C4 2.696(15) . ?
La1 C3 2.706(15) . ?
La1 C22 2.856(15) . ?
La1 C21 2.857(15) . ?
La1 C19 2.903(16) . ?
La1 C20 2.911(16) . ?
La4 C50 2.669(15) . ?
La4 C43 2.694(15) . ?
La4 C45 2.700(17) . ?
La4 C44 2.702(15) . ?
La4 C46 2.703(17) . ?
La4 C49 2.708(15) . ?
La4 C47 2.710(18) . ?
La4 C48 2.734(16) . ?
La4 C59 2.854(16) . ?
La4 C58 2.864(16) . ?
La4 C62 2.899(16) . ?
La4 C64 2.899(15) . ?
Si2 C14 1.858(18) . ?
Si2 C13 1.863(18) . ?
Si2 C12 1.87(2) . ?
Si2 C6 1.886(16) . ?
C2 C3 1.41(2) . ?
C2 H2 0.9300 . ?
La2 C36 2.684(14) . ?
La2 C35 2.703(14) . ?
La2 C32 2.708(16) . ?
La2 C31 2.709(16) . ?
La2 C33 2.709(16) . ?
La2 C30 2.712(16) . ?
La2 C29 2.721(15) . ?
La2 C34 2.740(15) . ?
La2 C21 2.881(15) . ?
La2 C22 2.882(15) . ?
La2 C19 2.903(14) . ?
La2 C20 2.917(14) . ?
C5 C4 1.39(2) . ?
C5 C6 1.43(2) . ?
C5 H5 0.9300 . ?
Si5 C34 1.861(16) . ?
Si5 C42 1.864(17) . ?
Si5 C40 1.870(17) . ?
Si5 C41 1.881(18) . ?
Si7 C53 1.868(16) . ?
Si7 C51 1.869(16) . ?
Si7 C52 1.871(18) . ?
Si7 C43 1.878(16) . ?
C7 C6 1.41(2) . ?
C7 C8 1.42(2) . ?
C7 H7 0.9300 . ?
Si6 C37 1.857(17) . ?
Si6 C38 1.858(16) . ?
Si6 C39 1.869(15) . ?
Si6 C29 1.881(17) . ?
C8 H8 0.9300 . ?
Si8 C48 1.848(17) . ?
Si8 C55 1.85(2) . ?
Si8 C54 1.87(2) . ?
Si8 C56 1.89(2) . ?
C9 H9A 0.9600 . ?
C9 H9AB 0.9600 . ?
C9 H9AC 0.9600 . ?
Si9 C67 1.85(2) . ?
Si9 C66 1.85(2) . ?
Si9 C65 1.849(19) . ?
Si9 C57 1.894(15) . ?
C29 C30 1.41(2) . ?
C29 C36 1.43(2) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
Si10 C69 1.839(18) . ?
Si10 C68 1.862(18) . ?
Si10 C70 1.862(16) . ?
Si10 C60 1.899(15) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
Si12 C83 1.86(3) . ?
Si12 C82 1.866(18) . ?
Si12 C76 1.874(18) . ?
Si12 C84 1.89(2) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C22 1.42(2) . ?
C15 C16 1.429(19) . ?
C15 Si3 1.897(15) . ?
C17 C18 1.414(19) . ?
C17 C16 1.43(2) . ?
C17 H17 0.9300 . ?
C16 H16 0.9300 . ?
C19 C18 1.42(2) . ?
C19 C20 1.43(2) . ?
C19 H19 0.9300 . ?
C18 H18 0.9300 . ?
C20 C21 1.43(2) . ?
C20 Si4 1.905(15) . ?
C22 C21 1.41(2) . ?
C22 H22 0.9300 . ?
C21 H21 0.9300 . ?
C27 Si4 1.840(18) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C26 Si4 1.841(18) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C25 Si3 1.847(16) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C24 Si3 1.863(15) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C23 Si3 1.847(17) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C28 Si4 1.860(15) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
Si11 C79 1.863(19) . ?
Si11 C80 1.866(19) . ?
Si11 C81 1.871(15) . ?
Si11 C71 1.872(17) . ?
C30 C31 1.41(2) . ?
C30 H30 0.9300 . ?
C33 C34 1.41(2) . ?
C33 C32 1.42(2) . ?
C33 H33 0.9300 . ?
C32 C31 1.41(2) . ?
C32 H32 0.9300 . ?
C31 H31 0.9300 . ?
C3 C4 1.42(2) . ?
C3 H3 0.9300 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C36 C35 1.42(2) . ?
C36 H36 0.9300 . ?
C35 C34 1.42(2) . ?
C35 H35 0.9300 . ?
C43 C50 1.41(2) . ?
C43 C44 1.44(2) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C84 H84A 0.9600 . ?
C84 H84B 0.9600 . ?
C84 H84C 0.9600 . ?
C83 H83A 0.9600 . ?
C83 H83B 0.9600 . ?
C83 H83C 0.9600 . ?
C82 H82A 0.9600 . ?
C82 H82B 0.9600 . ?
C82 H82C 0.9600 . ?
C81 H81A 0.9600 . ?
C81 H81B 0.9600 . ?
C81 H81C 0.9600 . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?
C78 C71 1.40(2) . ?
C78 C77 1.43(2) . ?
C78 H78 0.9300 . ?
C77 C76 1.42(2) . ?
C77 H77 0.9300 . ?
C76 C75 1.45(2) . ?
C75 C74 1.40(2) . ?
C75 H75 0.9300 . ?
C74 C73 1.40(2) . ?
C74 H74 0.9300 . ?
C73 C72 1.40(2) . ?
C73 H73 0.9300 . ?
C72 C71 1.43(2) . ?
C72 H72 0.9300 . ?
C4 H4 0.9300 . ?
C49 C48 1.42(2) . ?
C49 C50 1.42(2) . ?
C49 H49 0.9300 . ?
C48 C47 1.44(2) . ?
C47 C46 1.41(3) . ?
C47 H47 0.9300 . ?
C46 C45 1.41(2) . ?
C46 H46 0.9300 . ?
C45 C44 1.39(2) . ?
C45 H45 0.9300 . ?
C44 H44 0.9300 . ?
C59 C60 1.41(2) . ?
C59 C58 1.426(19) . ?
C59 H59 0.9300 . ?
C58 C57 1.40(2) . ?
C58 H58 0.9300 . ?
C57 C64 1.43(2) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C50 H50 0.9300 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C64 C63 1.41(2) . ?
C64 H64 0.9300 . ?
C63 C62 1.44(2) . ?
C63 H63 0.9300 . ?
C62 C61 1.40(2) . ?
C62 H62 0.9300 . ?
C61 C60 1.43(2) . ?
C61 H61 0.9300 . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C72 La3 C75 78.7(5) . . ?
C72 La3 C74 57.6(5) . . ?
C75 La3 C74 30.1(5) . . ?
C72 La3 C78 57.4(4) . . ?
C75 La3 C78 78.8(5) . . ?
C74 La3 C78 85.6(5) . . ?
C72 La3 C73 30.2(5) . . ?
C75 La3 C73 57.6(5) . . ?
C74 La3 C73 30.0(5) . . ?
C78 La3 C73 77.4(4) . . ?
C72 La3 C71 30.7(4) . . ?
C75 La3 C71 87.7(5) . . ?
C74 La3 C71 78.9(5) . . ?
C78 La3 C71 30.1(4) . . ?
C73 La3 C71 58.2(5) . . ?
C72 La3 C77 78.3(5) . . ?
C75 La3 C77 58.2(5) . . ?
C74 La3 C77 77.9(5) . . ?
C78 La3 C77 30.6(4) . . ?
C73 La3 C77 85.6(5) . . ?
C71 La3 C77 58.2(4) . . ?
C72 La3 C76 87.2(5) . . ?
C75 La3 C76 31.2(5) . . ?
C74 La3 C76 58.3(5) . . ?
C78 La3 C76 58.2(5) . . ?
C73 La3 C76 78.7(5) . . ?
C71 La3 C76 79.7(5) . . ?
C77 La3 C76 30.3(5) . . ?
C72 La3 C58 104.6(5) . . ?
C75 La3 C58 174.8(5) . . ?
C74 La3 C58 149.3(5) . . ?
C78 La3 C58 106.3(4) . . ?
C73 La3 C58 123.8(5) . . ?
C71 La3 C58 97.2(5) . . ?
C77 La3 C58 126.1(4) . . ?
C76 La3 C58 151.6(5) . . ?
C72 La3 C59 95.8(5) . . ?
C75 La3 C59 147.9(4) . . ?
C74 La3 C59 122.1(5) . . ?
C78 La3 C59 124.9(5) . . ?
C73 La3 C59 103.0(5) . . ?
C71 La3 C59 103.7(4) . . ?
C77 La3 C59 152.1(4) . . ?
C76 La3 C59 176.6(5) . . ?
C58 La3 C59 28.8(4) . . ?
C72 La3 C64 151.9(5) . . ?
C75 La3 C64 125.1(5) . . ?
C74 La3 C64 150.2(5) . . ?
C78 La3 C64 108.6(4) . . ?
C73 La3 C64 173.5(4) . . ?
C71 La3 C64 126.2(5) . . ?
C77 La3 C64 100.8(5) . . ?
C76 La3 C64 106.3(5) . . ?
C58 La3 C64 53.0(5) . . ?
C59 La3 C64 71.8(4) . . ?
C72 La3 C63 173.5(5) . . ?
C75 La3 C63 105.0(5) . . ?
C74 La3 C63 123.5(5) . . ?
C78 La3 C63 128.2(4) . . ?
C73 La3 C63 148.4(5) . . ?
C71 La3 C63 153.0(4) . . ?
C77 La3 C63 108.1(5) . . ?
C76 La3 C63 98.7(5) . . ?
C58 La3 C63 71.3(5) . . ?
C59 La3 C63 78.3(5) . . ?
C64 La3 C63 28.1(5) . . ?
C1 Si1 C9 111.0(7) . . ?
C1 Si1 C10 110.5(7) . . ?
C9 Si1 C10 107.6(7) . . ?
C1 Si1 C11 109.6(6) . . ?
C9 Si1 C11 110.5(8) . . ?
C10 Si1 C11 107.6(7) . . ?
C8 C1 C2 130.6(14) . . ?
C8 C1 Si1 118.0(11) . . ?
C2 C1 Si1 111.3(10) . . ?
C8 C1 La1 74.3(8) . . ?
C2 C1 La1 73.6(8) . . ?
Si1 C1 La1 133.4(6) . . ?
C7 La1 C5 57.7(4) . . ?
C7 La1 C2 78.2(4) . . ?
C5 La1 C2 78.8(5) . . ?
C7 La1 C6 30.4(4) . . ?
C5 La1 C6 30.8(4) . . ?
C2 La1 C6 87.5(4) . . ?
C7 La1 C8 30.6(4) . . ?
C5 La1 C8 78.3(4) . . ?
C2 La1 C8 57.1(4) . . ?
C6 La1 C8 58.5(4) . . ?
C7 La1 C4 77.5(4) . . ?
C5 La1 C4 30.0(5) . . ?
C2 La1 C4 58.2(5) . . ?
C6 La1 C4 58.0(4) . . ?
C8 La1 C4 85.4(4) . . ?
C7 La1 C3 85.2(4) . . ?
C5 La1 C3 57.7(5) . . ?
C2 La1 C3 30.2(4) . . ?
C6 La1 C3 78.7(4) . . ?
C8 La1 C3 77.0(4) . . ?
C4 La1 C3 30.5(4) . . ?
C7 La1 C1 58.1(4) . . ?
C5 La1 C1 87.7(5) . . ?
C2 La1 C1 31.0(4) . . ?
C6 La1 C1 80.1(4) . . ?
C8 La1 C1 29.7(4) . . ?
C4 La1 C1 79.5(5) . . ?
C3 La1 C1 58.4(4) . . ?
C7 La1 C22 153.4(4) . . ?
C5 La1 C22 148.1(4) . . ?
C2 La1 C22 98.2(4) . . ?
C6 La1 C22 173.8(4) . . ?
C8 La1 C22 126.9(4) . . ?
C4 La1 C22 123.2(4) . . ?
C3 La1 C22 105.0(4) . . ?
C1 La1 C22 106.0(4) . . ?
C7 La1 C21 126.8(4) . . ?
C5 La1 C21 173.3(5) . . ?
C2 La1 C21 106.6(4) . . ?
C6 La1 C21 151.1(4) . . ?
C8 La1 C21 107.9(4) . . ?
C4 La1 C21 150.6(4) . . ?
C3 La1 C21 125.6(4) . . ?
C1 La1 C21 99.0(4) . . ?
C22 La1 C21 28.7(4) . . ?
C7 La1 C19 99.2(4) . . ?
C5 La1 C19 122.4(5) . . ?
C2 La1 C19 153.6(4) . . ?
C6 La1 C19 103.6(4) . . ?
C8 La1 C19 108.3(4) . . ?
C4 La1 C19 147.6(5) . . ?
C3 La1 C19 174.7(4) . . ?
C1 La1 C19 126.5(4) . . ?
C22 La1 C19 72.3(4) . . ?
C21 La1 C19 53.8(4) . . ?
C7 La1 C20 106.4(4) . . ?
C5 La1 C20 149.3(5) . . ?
C2 La1 C20 126.6(4) . . ?
C6 La1 C20 123.5(4) . . ?
C8 La1 C20 100.3(4) . . ?
C4 La1 C20 174.0(4) . . ?
C3 La1 C20 152.6(5) . . ?
C1 La1 C20 106.3(4) . . ?
C22 La1 C20 54.5(4) . . ?
C21 La1 C20 28.7(4) . . ?
C19 La1 C20 28.5(4) . . ?
C50 La4 C43 30.5(4) . . ?
C50 La4 C45 77.3(5) . . ?
C43 La4 C45 58.0(5) . . ?
C50 La4 C44 57.7(4) . . ?
C43 La4 C44 30.9(4) . . ?
C45 La4 C44 29.8(5) . . ?
C50 La4 C46 84.4(5) . . ?
C43 La4 C46 78.2(5) . . ?
C45 La4 C46 30.3(5) . . ?
C44 La4 C46 57.2(5) . . ?
C50 La4 C49 30.6(4) . . ?
C43 La4 C49 59.0(5) . . ?
C45 La4 C49 86.3(5) . . ?
C44 La4 C49 79.1(5) . . ?
C46 La4 C49 77.3(5) . . ?
C50 La4 C47 77.0(5) . . ?
C43 La4 C47 86.7(5) . . ?
C45 La4 C47 57.9(6) . . ?
C44 La4 C47 78.2(5) . . ?
C46 La4 C47 30.2(5) . . ?
C49 La4 C47 56.9(5) . . ?
C50 La4 C48 58.1(4) . . ?
C43 La4 C48 80.6(4) . . ?
C45 La4 C48 79.9(5) . . ?
C44 La4 C48 88.2(5) . . ?
C46 La4 C48 58.4(5) . . ?
C49 La4 C48 30.1(4) . . ?
C47 La4 C48 30.6(5) . . ?
C50 La4 C59 120.3(4) . . ?
C43 La4 C59 141.2(4) . . ?
C45 La4 C59 160.8(4) . . ?
C44 La4 C59 166.1(5) . . ?
C46 La4 C59 136.4(5) . . ?
C49 La4 C59 105.3(5) . . ?
C47 La4 C59 115.4(5) . . ?
C48 La4 C59 102.2(5) . . ?
C50 La4 C58 145.8(5) . . ?
C43 La4 C58 169.2(4) . . ?
C45 La4 C58 131.9(4) . . ?
C44 La4 C58 156.4(4) . . ?
C46 La4 C58 112.5(5) . . ?
C49 La4 C58 121.4(5) . . ?
C47 La4 C58 102.4(5) . . ?
C48 La4 C58 104.3(5) . . ?
C59 La4 C58 28.9(4) . . ?
C50 La4 C62 108.8(5) . . ?
C43 La4 C62 93.3(4) . . ?
C45 La4 C62 112.0(5) . . ?
C44 La4 C62 95.6(5) . . ?
C46 La4 C62 138.0(5) . . ?
C49 La4 C62 132.8(5) . . ?
C47 La4 C62 167.7(5) . . ?
C48 La4 C62 161.2(4) . . ?
C59 La4 C62 71.6(5) . . ?
C58 La4 C62 79.0(4) . . ?
C50 La4 C64 157.0(5) . . ?
C43 La4 C64 127.7(5) . . ?
C45 La4 C64 94.3(5) . . ?
C44 La4 C64 105.2(4) . . ?
C46 La4 C64 99.3(5) . . ?
C49 La4 C64 172.1(5) . . ?
C47 La4 C64 117.0(5) . . ?
C48 La4 C64 142.3(5) . . ?
C59 La4 C64 72.1(4) . . ?
C58 La4 C64 53.1(5) . . ?
C62 La4 C64 54.1(4) . . ?
C14 Si2 C13 108.6(10) . . ?
C14 Si2 C12 107.9(9) . . ?
C13 Si2 C12 107.7(10) . . ?
C14 Si2 C6 109.8(8) . . ?
C13 Si2 C6 111.0(8) . . ?
C12 Si2 C6 111.8(8) . . ?
C3 C2 C1 135.9(13) . . ?
C3 C2 La1 75.5(9) . . ?
C1 C2 La1 75.4(8) . . ?
C3 C2 H2 112.0 . . ?
C1 C2 H2 112.0 . . ?
La1 C2 H2 132.0 . . ?
C36 La2 C35 30.6(4) . . ?
C36 La2 C32 84.6(4) . . ?
C35 La2 C32 76.7(5) . . ?
C36 La2 C31 77.0(4) . . ?
C35 La2 C31 85.1(5) . . ?
C32 La2 C31 30.3(5) . . ?
C36 La2 C33 77.6(4) . . ?
C35 La2 C33 56.7(4) . . ?
C32 La2 C33 30.4(5) . . ?
C31 La2 C33 58.2(5) . . ?
C36 La2 C30 57.2(4) . . ?
C35 La2 C30 78.2(4) . . ?
C32 La2 C30 57.5(5) . . ?
C31 La2 C30 30.1(4) . . ?
C33 La2 C30 78.8(5) . . ?
C36 La2 C29 30.6(4) . . ?
C35 La2 C29 58.8(4) . . ?
C32 La2 C29 78.2(5) . . ?
C31 La2 C29 57.5(4) . . ?
C33 La2 C29 87.3(5) . . ?
C30 La2 C29 30.2(4) . . ?
C36 La2 C34 58.5(4) . . ?
C35 La2 C34 30.3(4) . . ?
C32 La2 C34 57.6(5) . . ?
C31 La2 C34 78.9(5) . . ?
C33 La2 C34 29.9(4) . . ?
C30 La2 C34 87.6(5) . . ?
C29 La2 C34 80.5(4) . . ?
C36 La2 C21 140.8(4) . . ?
C35 La2 C21 115.9(4) . . ?
C32 La2 C21 111.4(5) . . ?
C31 La2 C21 133.8(4) . . ?
C33 La2 C21 98.0(5) . . ?
C30 La2 C21 161.0(4) . . ?
C29 La2 C21 168.5(4) . . ?
C34 La2 C21 99.0(4) . . ?
C36 La2 C22 117.1(4) . . ?
C35 La2 C22 101.6(4) . . ?
C32 La2 C22 134.7(5) . . ?
C31 La2 C22 161.9(4) . . ?
C33 La2 C22 111.6(5) . . ?
C30 La2 C22 167.7(4) . . ?
C29 La2 C22 140.1(4) . . ?
C34 La2 C22 98.4(4) . . ?
C21 La2 C22 28.4(4) . . ?
C36 La2 C19 162.0(4) . . ?
C35 La2 C19 167.3(4) . . ?
C32 La2 C19 99.9(4) . . ?
C31 La2 C19 98.0(4) . . ?
C33 La2 C19 114.7(4) . . ?
C30 La2 C19 110.5(4) . . ?
C29 La2 C19 133.0(4) . . ?
C34 La2 C19 138.2(4) . . ?
C21 La2 C19 53.5(4) . . ?
C22 La2 C19 71.9(4) . . ?
C36 La2 C20 168.8(4) . . ?
C35 La2 C20 139.2(4) . . ?
C32 La2 C20 97.5(4) . . ?
C31 La2 C20 110.1(4) . . ?
C33 La2 C20 98.5(4) . . ?
C30 La2 C20 132.8(4) . . ?
C29 La2 C20 160.6(4) . . ?
C34 La2 C20 113.4(4) . . ?
C21 La2 C20 28.6(4) . . ?
C22 La2 C20 54.2(4) . . ?
C19 La2 C20 28.4(4) . . ?
C4 C5 C6 136.1(15) . . ?
C4 C5 La1 75.5(9) . . ?
C6 C5 La1 75.0(8) . . ?
C4 C5 H5 111.9 . . ?
C6 C5 H5 111.9 . . ?
La1 C5 H5 133.0 . . ?
C34 Si5 C42 113.2(7) . . ?
C34 Si5 C40 111.4(7) . . ?
C42 Si5 C40 106.7(8) . . ?
C34 Si5 C41 108.8(7) . . ?
C42 Si5 C41 107.9(8) . . ?
C40 Si5 C41 108.6(8) . . ?
C53 Si7 C51 109.4(7) . . ?
C53 Si7 C52 108.4(8) . . ?
C51 Si7 C52 106.8(8) . . ?
C53 Si7 C43 108.0(7) . . ?
C51 Si7 C43 111.7(7) . . ?
C52 Si7 C43 112.5(8) . . ?
C6 C7 C8 137.7(12) . . ?
C6 C7 La1 75.8(8) . . ?
C8 C7 La1 75.8(7) . . ?
C6 C7 H7 111.1 . . ?
C8 C7 H7 111.1 . . ?
La1 C7 H7 132.8 . . ?
C7 C6 C5 131.2(14) . . ?
C7 C6 Si2 115.6(11) . . ?
C5 C6 Si2 113.2(11) . . ?
C7 C6 La1 73.7(8) . . ?
C5 C6 La1 74.3(8) . . ?
Si2 C6 La1 130.6(7) . . ?
C37 Si6 C38 109.7(8) . . ?
C37 Si6 C39 107.8(8) . . ?
C38 Si6 C39 107.6(7) . . ?
C37 Si6 C29 110.2(7) . . ?
C38 Si6 C29 111.8(7) . . ?
C39 Si6 C29 109.6(7) . . ?
C1 C8 C7 137.5(12) . . ?
C1 C8 La1 75.9(8) . . ?
C7 C8 La1 73.6(7) . . ?
C1 C8 H8 111.3 . . ?
C7 C8 H8 111.3 . . ?
La1 C8 H8 136.4 . . ?
C48 Si8 C55 113.9(7) . . ?
C48 Si8 C54 110.6(9) . . ?
C55 Si8 C54 107.2(12) . . ?
C48 Si8 C56 107.7(8) . . ?
C55 Si8 C56 107.7(9) . . ?
C54 Si8 C56 109.7(13) . . ?
Si1 C9 H9A 109.5 . . ?
Si1 C9 H9AB 109.5 . . ?
H9A C9 H9AB 109.5 . . ?
Si1 C9 H9AC 109.5 . . ?
H9A C9 H9AC 109.5 . . ?
H9AB C9 H9AC 109.5 . . ?
C67 Si9 C66 108.8(14) . . ?
C67 Si9 C65 110.7(13) . . ?
C66 Si9 C65 107.8(10) . . ?
C67 Si9 C57 109.7(9) . . ?
C66 Si9 C57 110.5(8) . . ?
C65 Si9 C57 109.4(9) . . ?
C30 C29 C36 130.9(16) . . ?
C30 C29 Si6 116.8(12) . . ?
C36 C29 Si6 112.3(11) . . ?
C30 C29 La2 74.6(9) . . ?
C36 C29 La2 73.3(9) . . ?
Si6 C29 La2 132.3(7) . . ?
Si1 C10 H10A 109.5 . . ?
Si1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C69 Si10 C68 109.7(9) . . ?
C69 Si10 C70 109.4(8) . . ?
C68 Si10 C70 108.5(8) . . ?
C69 Si10 C60 110.0(7) . . ?
C68 Si10 C60 107.5(7) . . ?
C70 Si10 C60 111.6(7) . . ?
Si2 C12 H12A 109.5 . . ?
Si2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C83 Si12 C82 107.4(13) . . ?
C83 Si12 C76 111.7(9) . . ?
C82 Si12 C76 110.5(7) . . ?
C83 Si12 C84 110.1(16) . . ?
C82 Si12 C84 108.9(11) . . ?
C76 Si12 C84 108.1(9) . . ?
Si2 C13 H13A 109.5 . . ?
Si2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si2 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si2 C14 H14A 109.5 . . ?
Si2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C22 C15 C16 131.7(13) . . ?
C22 C15 Si3 114.1(11) . . ?
C16 C15 Si3 114.2(9) . . ?
C22 C15 La1 72.9(8) . . ?
C16 C15 La1 76.3(7) . . ?
Si3 C15 La1 130.2(7) . . ?
C22 C15 La2 73.8(8) . . ?
C16 C15 La2 75.6(8) . . ?
Si3 C15 La2 130.2(6) . . ?
La1 C15 La2 99.5(4) . . ?
C18 C17 C16 134.7(14) . . ?
C18 C17 La2 75.5(8) . . ?
C16 C17 La2 75.7(8) . . ?
C18 C17 La1 75.1(8) . . ?
C16 C17 La1 75.9(8) . . ?
La2 C17 La1 99.3(5) . . ?
C18 C17 H17 112.6 . . ?
C16 C17 H17 112.6 . . ?
La2 C17 H17 130.3 . . ?
La1 C17 H17 130.4 . . ?
C15 C16 C17 135.9(12) . . ?
C15 C16 La2 76.2(8) . . ?
C17 C16 La2 76.1(8) . . ?
C15 C16 La1 75.5(7) . . ?
C17 C16 La1 75.9(8) . . ?
La2 C16 La1 99.4(4) . . ?
C15 C16 H16 112.1 . . ?
C17 C16 H16 112.1 . . ?
La2 C16 H16 129.5 . . ?
La1 C16 H16 131.1 . . ?
C18 C19 C20 136.5(13) . . ?
C18 C19 La2 76.6(8) . . ?
C20 C19 La2 76.3(7) . . ?
C18 C19 La1 76.4(8) . . ?
C20 C19 La1 76.1(8) . . ?
La2 C19 La1 100.9(4) . . ?
C18 C19 H19 111.7 . . ?
C20 C19 H19 111.7 . . ?
La2 C19 H19 129.2 . . ?
La1 C19 H19 129.9 . . ?
C17 C18 C19 135.6(14) . . ?
C17 C18 La1 77.0(8) . . ?
C19 C18 La1 75.3(9) . . ?
C17 C18 La2 76.6(8) . . ?
C19 C18 La2 75.1(8) . . ?
La1 C18 La2 100.1(4) . . ?
C17 C18 H18 112.2 . . ?
C19 C18 H18 112.2 . . ?
La1 C18 H18 129.5 . . ?
La2 C18 H18 130.3 . . ?
C19 C20 C21 131.1(13) . . ?
C19 C20 Si4 111.5(10) . . ?
C21 C20 Si4 117.4(11) . . ?
C19 C20 La1 75.5(8) . . ?
C21 C20 La1 73.5(9) . . ?
Si4 C20 La1 129.8(7) . . ?
C19 C20 La2 75.2(8) . . ?
C21 C20 La2 74.3(8) . . ?
Si4 C20 La2 129.7(7) . . ?
La1 C20 La2 100.4(5) . . ?
C21 C22 C15 138.1(14) . . ?
C21 C22 La1 75.7(8) . . ?
C15 C22 La1 78.8(8) . . ?
C21 C22 La2 75.7(9) . . ?
C15 C22 La2 78.1(9) . . ?
La1 C22 La2 102.6(5) . . ?
C21 C22 H22 110.9 . . ?
C15 C22 H22 110.9 . . ?
La1 C22 H22 128.1 . . ?
La2 C22 H22 129.2 . . ?
C22 C21 C20 136.4(14) . . ?
C22 C21 La1 75.6(9) . . ?
C20 C21 La1 77.7(9) . . ?
C22 C21 La2 75.8(8) . . ?
C20 C21 La2 77.1(9) . . ?
La1 C21 La2 102.6(5) . . ?
C22 C21 H21 111.8 . . ?
C20 C21 H21 111.8 . . ?
La1 C21 H21 128.3 . . ?
La2 C21 H21 129.0 . . ?
Si4 C27 H27A 109.5 . . ?
Si4 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si4 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si4 C26 H26A 109.5 . . ?
Si4 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si4 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si3 C25 H25A 109.5 . . ?
Si3 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si3 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si3 C24 H24A 109.5 . . ?
Si3 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si3 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si3 C23 H23A 109.5 . . ?
Si3 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si3 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si4 C28 H28A 109.5 . . ?
Si4 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si4 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si1 C11 H11A 109.5 . . ?
Si1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C79 Si11 C80 107.0(10) . . ?
C79 Si11 C81 111.4(8) . . ?
C80 Si11 C81 106.9(8) . . ?
C79 Si11 C71 109.8(7) . . ?
C80 Si11 C71 109.8(8) . . ?
C81 Si11 C71 111.8(7) . . ?
C31 C30 C29 135.8(16) . . ?
C31 C30 La2 74.9(9) . . ?
C29 C30 La2 75.3(9) . . ?
C31 C30 H30 112.1 . . ?
C29 C30 H30 112.1 . . ?
La2 C30 H30 133.2 . . ?
C34 C33 C32 136.1(16) . . ?
C34 C33 La2 76.2(9) . . ?
C32 C33 La2 74.7(9) . . ?
C34 C33 H33 112.0 . . ?
C32 C33 H33 112.0 . . ?
La2 C33 H33 132.1 . . ?
C31 C32 C33 136.4(16) . . ?
C31 C32 La2 74.9(9) . . ?
C33 C32 La2 74.8(9) . . ?
C31 C32 H32 111.8 . . ?
C33 C32 H32 111.8 . . ?
La2 C32 H32 134.7 . . ?
C30 C31 C32 135.2(16) . . ?
C30 C31 La2 75.1(9) . . ?
C32 C31 La2 74.8(10) . . ?
C30 C31 H31 112.4 . . ?
C32 C31 H31 112.4 . . ?
La2 C31 H31 132.9 . . ?
C2 C3 C4 135.6(12) . . ?
C2 C3 La1 74.3(9) . . ?
C4 C3 La1 74.4(8) . . ?
C2 C3 H3 112.2 . . ?
C4 C3 H3 112.2 . . ?
La1 C3 H3 135.7 . . ?
C23 Si3 C25 110.0(8) . . ?
C23 Si3 C24 108.5(8) . . ?
C25 Si3 C24 110.0(7) . . ?
C23 Si3 C15 109.2(7) . . ?
C25 Si3 C15 107.7(6) . . ?
C24 Si3 C15 111.4(7) . . ?
Si6 C39 H39A 109.5 . . ?
Si6 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
Si6 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Si6 C38 H38A 109.5 . . ?
Si6 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
Si6 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si6 C37 H37A 109.5 . . ?
Si6 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
Si6 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C36 C29 138.0(15) . . ?
C35 C36 La2 75.4(8) . . ?
C29 C36 La2 76.1(9) . . ?
C35 C36 H36 111.0 . . ?
C29 C36 H36 111.0 . . ?
La2 C36 H36 133.4 . . ?
C34 C35 C36 137.1(15) . . ?
C34 C35 La2 76.3(8) . . ?
C36 C35 La2 73.9(8) . . ?
C34 C35 H35 111.4 . . ?
C36 C35 H35 111.4 . . ?
La2 C35 H35 134.7 . . ?
C33 C34 C35 130.4(15) . . ?
C33 C34 Si5 112.9(11) . . ?
C35 C34 Si5 116.7(11) . . ?
C33 C34 La2 73.8(9) . . ?
C35 C34 La2 73.4(8) . . ?
Si5 C34 La2 132.3(7) . . ?
C50 C43 C44 131.1(16) . . ?
C50 C43 Si7 114.2(12) . . ?
C44 C43 Si7 114.5(12) . . ?
C50 C43 La4 73.7(9) . . ?
C44 C43 La4 74.8(8) . . ?
Si7 C43 La4 136.2(7) . . ?
Si5 C42 H42A 109.5 . . ?
Si5 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
Si5 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si5 C41 H41A 109.5 . . ?
Si5 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
Si5 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si5 C40 H40A 109.5 . . ?
Si5 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
Si5 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Si12 C84 H84A 109.5 . . ?
Si12 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
Si12 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
Si12 C83 H83A 109.5 . . ?
Si12 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
Si12 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
Si12 C82 H82A 109.5 . . ?
Si12 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
Si12 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
Si11 C81 H81A 109.5 . . ?
Si11 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
Si11 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
Si11 C80 H80A 109.5 . . ?
Si11 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
Si11 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
Si11 C79 H79A 109.5 . . ?
Si11 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
Si11 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C71 C78 C77 137.5(13) . . ?
C71 C78 La3 75.3(8) . . ?
C77 C78 La3 75.3(7) . . ?
C71 C78 H78 111.2 . . ?
C77 C78 H78 111.2 . . ?
La3 C78 H78 134.5 . . ?
C76 C77 C78 135.7(14) . . ?
C76 C77 La3 75.2(9) . . ?
C78 C77 La3 74.1(8) . . ?
C76 C77 H77 112.1 . . ?
C78 C77 H77 112.1 . . ?
La3 C77 H77 134.6 . . ?
C77 C76 C75 131.8(16) . . ?
C77 C76 Si12 116.8(13) . . ?
C75 C76 Si12 111.4(12) . . ?
C77 C76 La3 74.5(9) . . ?
C75 C76 La3 72.6(9) . . ?
Si12 C76 La3 132.2(8) . . ?
C74 C75 C76 135.8(16) . . ?
C74 C75 La3 75.8(10) . . ?
C76 C75 La3 76.1(9) . . ?
C74 C75 H75 112.1 . . ?
C76 C75 H75 112.1 . . ?
La3 C75 H75 130.1 . . ?
C73 C74 C75 135.6(14) . . ?
C73 C74 La3 75.1(8) . . ?
C75 C74 La3 74.1(9) . . ?
C73 C74 H74 112.2 . . ?
C75 C74 H74 112.2 . . ?
La3 C74 H74 134.7 . . ?
C74 C73 C72 135.2(15) . . ?
C74 C73 La3 74.9(9) . . ?
C72 C73 La3 73.9(9) . . ?
C74 C73 H73 112.4 . . ?
C72 C73 H73 112.4 . . ?
La3 C73 H73 135.0 . . ?
C73 C72 C71 136.7(16) . . ?
C73 C72 La3 75.9(9) . . ?
C71 C72 La3 75.9(9) . . ?
C73 C72 H72 111.6 . . ?
C71 C72 H72 111.6 . . ?
La3 C72 H72 131.3 . . ?
C78 C71 C72 131.5(15) . . ?
C78 C71 Si11 116.6(11) . . ?
C72 C71 Si11 112.0(11) . . ?
C78 C71 La3 74.6(9) . . ?
C72 C71 La3 73.4(8) . . ?
Si11 C71 La3 133.5(7) . . ?
C5 C4 C3 135.0(13) . . ?
C5 C4 La1 74.5(9) . . ?
C3 C4 La1 75.1(8) . . ?
C5 C4 H4 112.5 . . ?
C3 C4 H4 112.5 . . ?
La1 C4 H4 133.2 . . ?
C27 Si4 C26 108.8(9) . . ?
C27 Si4 C28 109.8(9) . . ?
C26 Si4 C28 108.6(8) . . ?
C27 Si4 C20 109.2(7) . . ?
C26 Si4 C20 112.4(7) . . ?
C28 Si4 C20 108.0(7) . . ?
C48 C49 C50 135.5(17) . . ?
C48 C49 La4 76.0(9) . . ?
C50 C49 La4 73.2(8) . . ?
C48 C49 H49 112.2 . . ?
C50 C49 H49 112.2 . . ?
La4 C49 H49 134.7 . . ?
C49 C48 C47 129.5(16) . . ?
C49 C48 Si8 118.3(12) . . ?
C47 C48 Si8 112.1(12) . . ?
C49 C48 La4 73.9(9) . . ?
C47 C48 La4 73.8(9) . . ?
Si8 C48 La4 134.3(7) . . ?
C46 C47 C48 137.3(17) . . ?
C46 C47 La4 74.6(10) . . ?
C48 C47 La4 75.6(10) . . ?
C46 C47 H47 111.4 . . ?
C48 C47 H47 111.4 . . ?
La4 C47 H47 134.9 . . ?
C47 C46 C45 136.5(17) . . ?
C47 C46 La4 75.2(10) . . ?
C45 C46 La4 74.7(10) . . ?
C47 C46 H46 111.7 . . ?
C45 C46 H46 111.7 . . ?
La4 C46 H46 134.4 . . ?
C44 C45 C46 134.7(17) . . ?
C44 C45 La4 75.2(9) . . ?
C46 C45 La4 75.0(10) . . ?
C44 C45 H45 112.7 . . ?
C46 C45 H45 112.7 . . ?
La4 C45 H45 132.0 . . ?
C45 C44 C43 135.3(16) . . ?
C45 C44 La4 75.0(9) . . ?
C43 C44 La4 74.3(9) . . ?
C45 C44 H44 112.3 . . ?
C43 C44 H44 112.3 . . ?
La4 C44 H44 134.2 . . ?
C60 C59 C58 138.1(15) . . ?
C60 C59 La4 78.7(9) . . ?
C58 C59 La4 76.0(9) . . ?
C60 C59 La3 78.3(9) . . ?
C58 C59 La3 75.4(9) . . ?
La4 C59 La3 102.6(5) . . ?
C60 C59 H59 110.9 . . ?
C58 C59 H59 110.9 . . ?
La4 C59 H59 127.8 . . ?
La3 C59 H59 129.5 . . ?
C57 C58 C59 137.1(15) . . ?
C57 C58 La4 78.1(9) . . ?
C59 C58 La4 75.2(9) . . ?
C57 C58 La3 78.1(9) . . ?
C59 C58 La3 75.8(9) . . ?
La4 C58 La3 102.5(5) . . ?
C57 C58 H58 111.4 . . ?
C59 C58 H58 111.4 . . ?
La4 C58 H58 129.3 . . ?
La3 C58 H58 128.1 . . ?
C58 C57 C64 131.2(13) . . ?
C58 C57 Si9 117.2(13) . . ?
C64 C57 Si9 111.6(10) . . ?
C58 C57 La4 73.9(9) . . ?
C64 C57 La4 75.1(8) . . ?
Si9 C57 La4 128.7(7) . . ?
C58 C57 La3 73.9(9) . . ?
C64 C57 La3 75.4(8) . . ?
Si9 C57 La3 131.3(7) . . ?
La4 C57 La3 100.0(4) . . ?
Si8 C56 H56A 109.5 . . ?
Si8 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
Si8 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
Si8 C55 H55A 109.5 . . ?
Si8 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
Si8 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
Si8 C54 H54A 109.5 . . ?
Si8 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
Si8 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
Si7 C53 H53A 109.5 . . ?
Si7 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
Si7 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
Si7 C52 H52A 109.5 . . ?
Si7 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
Si7 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
Si7 C51 H51A 109.5 . . ?
Si7 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
Si7 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C43 C50 C49 139.7(16) . . ?
C43 C50 La4 75.7(9) . . ?
C49 C50 La4 76.2(8) . . ?
C43 C50 H50 110.1 . . ?
C49 C50 H50 110.1 . . ?
La4 C50 H50 134.7 . . ?
Si10 C68 H68A 109.5 . . ?
Si10 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
Si10 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
Si9 C67 H67A 109.5 . . ?
Si9 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
Si9 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
Si9 C66 H66A 109.5 . . ?
Si9 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
Si9 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
Si9 C65 H65A 109.5 . . ?
Si9 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
Si9 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C63 C64 C57 136.2(13) . . ?
C63 C64 La4 76.0(9) . . ?
C57 C64 La4 76.4(8) . . ?
C63 C64 La3 76.2(9) . . ?
C57 C64 La3 76.2(8) . . ?
La4 C64 La3 100.6(4) . . ?
C63 C64 H64 111.9 . . ?
C57 C64 H64 111.9 . . ?
La4 C64 H64 129.7 . . ?
La3 C64 H64 129.7 . . ?
C64 C63 C62 135.3(15) . . ?
C64 C63 La4 75.8(10) . . ?
C62 C63 La4 75.5(9) . . ?
C64 C63 La3 75.7(9) . . ?
C62 C63 La3 76.5(9) . . ?
La4 C63 La3 100.4(5) . . ?
C64 C63 H63 112.4 . . ?
C62 C63 H63 112.4 . . ?
La4 C63 H63 130.5 . . ?
La3 C63 H63 129.1 . . ?
C61 C62 C63 135.1(15) . . ?
C61 C62 La4 76.6(9) . . ?
C63 C62 La4 75.8(10) . . ?
C61 C62 La3 75.8(9) . . ?
C63 C62 La3 75.0(9) . . ?
La4 C62 La3 100.0(5) . . ?
C61 C62 H62 112.4 . . ?
C63 C62 H62 112.4 . . ?
La4 C62 H62 128.7 . . ?
La3 C62 H62 131.3 . . ?
C62 C61 C60 136.2(13) . . ?
C62 C61 La4 75.4(9) . . ?
C60 C61 La4 76.3(8) . . ?
C62 C61 La3 76.5(8) . . ?
C60 C61 La3 76.2(7) . . ?
La4 C61 La3 99.9(4) . . ?
C62 C61 H61 111.9 . . ?
C60 C61 H61 111.9 . . ?
La4 C61 H61 130.8 . . ?
La3 C61 H61 129.3 . . ?
C59 C60 C61 130.7(13) . . ?
C59 C60 Si10 113.9(11) . . ?
C61 C60 Si10 115.3(9) . . ?
C59 C60 La4 73.0(9) . . ?
C61 C60 La4 75.4(8) . . ?
Si10 C60 La4 129.7(7) . . ?
C59 C60 La3 73.5(8) . . ?
C61 C60 La3 75.6(7) . . ?
Si10 C60 La3 130.8(7) . . ?
La4 C60 La3 99.4(4) . . ?
Si10 C70 H70A 109.5 . . ?
Si10 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
Si10 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
Si10 C69 H69A 109.5 . . ?
Si10 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
Si10 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?

_refine_diff_density_max         2.673
_refine_diff_density_min         -1.141
_refine_diff_density_rms         0.128

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_fe0094_a
_database_code_depnum_ccdc_archive 'CCDC 1839503'
_audit_update_record             
;
2018-04-25 deposited with the CCDC.
2018-08-21 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_fe0094_a            
;
PROBLEM: Check Calcd Resid. Dens.  1.40A   From Tm3             4.50 eA-3
RESPONSE: High residual density around Tm due to inefficient absorption correction
;
_vrf_PLAT971_fe0094_a_2          
;
PROBLEM: Check Calcd Resid. Dens.  1.50A   From Tm2             4.48 eA-3
RESPONSE: High residual density around Tm due to inefficient absorption correction
;
# Added during the CSD deposition process: Wednesday 25 April 2018 11:37 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H72 Si6 Tm2'
_chemical_formula_sum            'C42 H72 Si6 Tm2'
_chemical_formula_weight         1083.39

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tm Tm -0.3139 5.2483 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.092(3)
_cell_length_b                   18.108(6)
_cell_length_c                   20.921(5)
_cell_angle_alpha                73.62(2)
_cell_angle_beta                 86.142(17)
_cell_angle_gamma                89.80(2)
_cell_volume                     4747(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(1)
_cell_measurement_reflns_used    39793
_cell_measurement_theta_min      1.920
_cell_measurement_theta_max      26.371

_exptl_crystal_description       plate
_exptl_crystal_colour            'red brown'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_F_000             2184
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    3.892
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.4573
_exptl_absorpt_correction_T_max  0.5492
_exptl_absorpt_process_details   'STOE X-RED32'
_exptl_absorpt_special_details   ?
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_type            STOE
_diffrn_detector_area_resol_mean 6.67
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_voltage           50
_diffrn_source_current           40
_diffrn_source_power             2.00
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_ambient_temperature      100(1)
_diffrn_measurement_method       'rotation method'
_diffrn_measurement_details      
; 217 frames, detector distance = 100 mm
;
_diffrn_reflns_number            39793
_diffrn_reflns_av_unetI/netI     0.0547
_diffrn_reflns_av_R_equivalents  0.0753
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.920
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             19326
_reflns_number_gt                15761
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0607P)²+23.0915P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         19326
_refine_ls_number_parameters     937
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0572
_refine_ls_wR_factor_ref         0.1514
_refine_ls_wR_factor_gt          0.1429
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_restrained_S_all      1.158
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tm1 Tm 0.57803(2) 0.49024(2) 0.41491(2) 0.02009(9) Uani 1 1 d . . . . .
Si1 Si 0.84093(16) 0.62149(13) 0.37508(11) 0.0298(5) Uani 1 1 d . . . . .
C1 C 0.6266(5) 0.3768(4) 0.3717(3) 0.0243(15) Uani 1 1 d . . . . .
Tm2 Tm 0.06786(2) 0.58496(2) 0.02803(2) 0.02022(9) Uani 1 1 d . . . . .
Si2 Si 0.60648(16) 0.26965(13) 0.39319(10) 0.0269(4) Uani 1 1 d . . . . .
C2 C 0.7147(5) 0.4020(4) 0.3948(3) 0.0238(15) Uani 1 1 d . . . . .
H2 H 0.750356 0.360735 0.420234 0.029 Uiso 1 1 calc R U . . .
Tm3 Tm 0.06268(2) 0.09270(2) 0.51883(2) 0.02061(9) Uani 1 1 d . . . . .
Si3 Si 0.32203(15) 0.63383(12) 0.38483(9) 0.0241(4) Uani 1 1 d . . . . .
C3 C 0.7641(5) 0.4734(4) 0.3900(3) 0.0229(15) Uani 1 1 d . . . . .
H3 H 0.823623 0.466602 0.412698 0.027 Uiso 1 1 calc R U . . .
Si5 Si 0.09995(16) 0.80397(13) -0.10902(10) 0.0288(5) Uani 1 1 d . . . . .
C5 C 0.6682(5) 0.5896(4) 0.3186(3) 0.0217(14) Uani 1 1 d . . . . .
H5 H 0.676925 0.642861 0.305075 0.026 Uiso 1 1 calc R U . . .
Tm4 Tm 0.57102(2) -0.00598(2) 0.91220(2) 0.01972(9) Uani 1 1 d . . . . .
Si4 Si 0.33589(15) 0.52496(13) 0.12533(10) 0.0264(4) Uani 1 1 d . . . . .
C4 C 0.7459(5) 0.5521(4) 0.3595(3) 0.0235(15) Uani 1 1 d . . . . .
Si6 Si -0.21557(15) 0.49433(13) 0.13353(10) 0.0279(5) Uani 1 1 d . . . . .
C6 C 0.5809(5) 0.5652(5) 0.2936(3) 0.0243(15) Uani 1 1 d . . . . .
H6 H 0.546263 0.606532 0.267484 0.029 Uiso 1 1 calc R U . . .
C7 C 0.5331(6) 0.4952(4) 0.2979(3) 0.0248(15) Uani 1 1 d . . . . .
H7 H 0.475360 0.501173 0.273470 0.030 Uiso 1 1 calc R U . . .
Si7 Si 0.06964(16) 0.29565(13) 0.36823(10) 0.0287(4) Uani 1 1 d . . . . .
Si8 Si 0.32837(15) 0.04500(13) 0.61789(10) 0.0260(4) Uani 1 1 d . . . . .
C8 C 0.5515(5) 0.4179(5) 0.3305(3) 0.0256(16) Uani 1 1 d . . . . .
H8 H 0.501823 0.385215 0.323169 0.031 Uiso 1 1 calc R U . . .
Si9 Si -0.19351(15) -0.01626(13) 0.64802(9) 0.0250(4) Uani 1 1 d . . . . .
C9 C 0.4685(7) 0.2428(6) 0.4084(5) 0.047(2) Uani 1 1 d . . . . .
H9A H 0.432727 0.269607 0.370258 0.070 Uiso 1 1 calc R U . . .
H9AB H 0.440854 0.256576 0.447057 0.070 Uiso 1 1 calc R U . . .
H9AC H 0.460494 0.188289 0.415712 0.070 Uiso 1 1 calc R U . . .
C10 C 0.6714(7) 0.2177(5) 0.4704(4) 0.040(2) Uani 1 1 d . . . . .
H10A H 0.650252 0.164562 0.484102 0.059 Uiso 1 1 calc R U . . .
H10B H 0.652889 0.240757 0.505545 0.059 Uiso 1 1 calc R U . . .
H10C H 0.744323 0.221393 0.460951 0.059 Uiso 1 1 calc R U . . .
Si10 Si 0.82903(16) 0.13165(14) 0.86759(10) 0.0290(5) Uani 1 1 d . . . . .
Si11 Si 0.60707(15) -0.22214(13) 0.88039(10) 0.0259(4) Uani 1 1 d . . . . .
C11 C 0.6590(7) 0.2362(5) 0.3219(4) 0.0349(18) Uani 1 1 d . . . . .
H11A H 0.624478 0.261397 0.282774 0.052 Uiso 1 1 calc R U . . .
H11B H 0.648900 0.181542 0.332103 0.052 Uiso 1 1 calc R U . . .
H11C H 0.730898 0.248411 0.314033 0.052 Uiso 1 1 calc R U . . .
C12 C 0.8957(8) 0.5822(7) 0.4584(5) 0.058(3) Uani 1 1 d . . . . .
H12A H 0.936633 0.538275 0.457930 0.087 Uiso 1 1 calc R U . . .
H12B H 0.840998 0.567240 0.492629 0.087 Uiso 1 1 calc R U . . .
H12C H 0.937572 0.621127 0.467373 0.087 Uiso 1 1 calc R U . . .
Si12 Si 0.32179(16) 0.14195(13) 0.89264(9) 0.0256(4) Uani 1 1 d . . . . .
C13 C 0.7776(8) 0.7146(6) 0.3738(7) 0.061(3) Uani 1 1 d . . . . .
H13A H 0.761598 0.740853 0.329062 0.092 Uiso 1 1 calc R U . . .
H13B H 0.822951 0.746291 0.389438 0.092 Uiso 1 1 calc R U . . .
H13C H 0.715656 0.704581 0.402404 0.092 Uiso 1 1 calc R U . . .
C14 C 0.9480(8) 0.6391(7) 0.3104(5) 0.059(3) Uani 1 1 d . . . . .
H14A H 0.921494 0.654252 0.266993 0.089 Uiso 1 1 calc R U . . .
H14B H 0.986587 0.592922 0.315314 0.089 Uiso 1 1 calc R U . . .
H14C H 0.991677 0.679437 0.315224 0.089 Uiso 1 1 calc R U . . .
C15 C 0.4951(5) 0.6047(4) 0.4606(3) 0.0215(14) Uani 1 1 d . . . . .
H15 H 0.495134 0.657705 0.441595 0.026 Uiso 1 1 calc R U . . .
C16 C 0.4112(5) 0.5680(4) 0.4420(3) 0.0213(14) Uani 1 1 d . . . . .
C17 C 0.3823(5) 0.4896(4) 0.4602(3) 0.0226(15) Uani 1 1 d . . . . .
H17 H 0.321773 0.482316 0.441743 0.027 Uiso 1 1 calc R U . . .
C01A C 0.6511(5) 0.0989(4) 0.8164(3) 0.0230(15) Uani 1 1 d . . . . .
H01A H 0.656611 0.152298 0.805193 0.028 Uiso 1 1 calc R U . . .
C19 C 0.3863(7) 0.7285(5) 0.3432(4) 0.0380(19) Uani 1 1 d . . . . .
H19A H 0.449345 0.720379 0.320041 0.057 Uiso 1 1 calc R U . . .
H19B H 0.400445 0.753975 0.376162 0.057 Uiso 1 1 calc R U . . .
H19C H 0.342323 0.759768 0.311857 0.057 Uiso 1 1 calc R U . . .
C18 C 0.4203(5) 0.4185(4) 0.4990(3) 0.0223(14) Uani 1 1 d . . . . .
H18 H 0.380055 0.376786 0.497793 0.027 Uiso 1 1 calc R U . . .
C20 C 0.2020(6) 0.6487(6) 0.4322(4) 0.037(2) Uani 1 1 d . . . . .
H20A H 0.153665 0.675162 0.401511 0.055 Uiso 1 1 calc R U . . .
H20B H 0.216909 0.678932 0.461566 0.055 Uiso 1 1 calc R U . . .
H20C H 0.173598 0.599714 0.457942 0.055 Uiso 1 1 calc R U . . .
C21 C 0.2834(6) 0.5913(5) 0.3188(4) 0.0343(18) Uani 1 1 d . . . . .
H21A H 0.234718 0.623958 0.292488 0.051 Uiso 1 1 calc R U . . .
H21B H 0.252977 0.541284 0.339227 0.051 Uiso 1 1 calc R U . . .
H21C H 0.342644 0.586535 0.290686 0.051 Uiso 1 1 calc R U . . .
C22 C 0.2255(5) 0.5858(4) 0.0919(3) 0.0231(15) Uani 1 1 d . . . . .
C24 C 0.2001(5) 0.6887(4) -0.0229(3) 0.0230(15) Uani 1 1 d . . . . .
H24 H 0.240543 0.705168 -0.062696 0.028 Uiso 1 1 calc R U . . .
C23 C 0.2480(5) 0.6319(4) 0.0245(3) 0.0214(14) Uani 1 1 d . . . . .
H23 H 0.312164 0.620825 0.007925 0.026 Uiso 1 1 calc R U . . .
C25 C 0.1059(5) 0.7280(4) -0.0264(3) 0.0219(14) Uani 1 1 d . . . . .
C26 C 0.0225(6) 0.7225(5) 0.0211(4) 0.0278(16) Uani 1 1 d . . . . .
H26 H -0.029135 0.756372 0.004346 0.033 Uiso 1 1 calc R U . . .
C27 C -0.0026(6) 0.6784(5) 0.0879(4) 0.0279(16) Uani 1 1 d . . . . .
H27 H -0.067051 0.689793 0.103764 0.033 Uiso 1 1 calc R U . . .
C29 C 0.1407(6) 0.5840(5) 0.1375(3) 0.0270(16) Uani 1 1 d . . . . .
H29 H 0.148967 0.549405 0.179031 0.032 Uiso 1 1 calc R U . . .
C28 C 0.0455(6) 0.6223(5) 0.1354(4) 0.0285(16) Uani 1 1 d . . . . .
H28 H 0.005955 0.605846 0.175627 0.034 Uiso 1 1 calc R U . . .
C30 C 0.3900(7) 0.4749(6) 0.0649(4) 0.044(2) Uani 1 1 d . . . . .
H30A H 0.415413 0.512350 0.024614 0.065 Uiso 1 1 calc R U . . .
H30B H 0.337605 0.443805 0.054867 0.065 Uiso 1 1 calc R U . . .
H30C H 0.445040 0.442788 0.083954 0.065 Uiso 1 1 calc R U . . .
C31 C 0.2998(7) 0.4503(5) 0.2055(4) 0.039(2) Uani 1 1 d . . . . .
H31A H 0.247188 0.417089 0.198587 0.058 Uiso 1 1 calc R U . . .
H31B H 0.274919 0.474875 0.238445 0.058 Uiso 1 1 calc R U . . .
H31C H 0.358726 0.420423 0.220716 0.058 Uiso 1 1 calc R U . . .
C32 C 0.4361(7) 0.5922(6) 0.1374(5) 0.045(2) Uani 1 1 d . . . . .
H32A H 0.455889 0.628733 0.095389 0.068 Uiso 1 1 calc R U . . .
H32B H 0.494786 0.563344 0.154815 0.068 Uiso 1 1 calc R U . . .
H32C H 0.409196 0.618887 0.168357 0.068 Uiso 1 1 calc R U . . .
C33 C 0.2237(8) 0.8604(6) -0.1243(5) 0.058(3) Uani 1 1 d . . . . .
H33A H 0.277087 0.831278 -0.138891 0.087 Uiso 1 1 calc R U . . .
H33B H 0.240863 0.870655 -0.083653 0.087 Uiso 1 1 calc R U . . .
H33C H 0.216232 0.908239 -0.158038 0.087 Uiso 1 1 calc R U . . .
C34 C 0.0854(9) 0.7636(6) -0.1793(4) 0.049(2) Uani 1 1 d . . . . .
H34A H 0.085369 0.804617 -0.220067 0.073 Uiso 1 1 calc R U . . .
H34B H 0.022002 0.735054 -0.172363 0.073 Uiso 1 1 calc R U . . .
H34C H 0.141317 0.729962 -0.182258 0.073 Uiso 1 1 calc R U . . .
C35 C -0.0035(8) 0.8725(6) -0.1061(5) 0.051(3) Uani 1 1 d . . . . .
H35A H 0.000309 0.913513 -0.146903 0.077 Uiso 1 1 calc R U . . .
H35B H 0.003802 0.893229 -0.069125 0.077 Uiso 1 1 calc R U . . .
H35C H -0.068571 0.846315 -0.100589 0.077 Uiso 1 1 calc R U . . .
C36 C 0.0265(5) 0.5543(4) -0.0885(3) 0.0219(14) Uani 1 1 d . . . . .
H36 H 0.037473 0.582470 -0.133102 0.026 Uiso 1 1 calc R U . . .
C37 C -0.0671(5) 0.5727(4) -0.0599(3) 0.0177(13) Uani 1 1 d . . . . .
H37 H -0.101369 0.610384 -0.090450 0.021 Uiso 1 1 calc R U . . .
C38 C -0.1230(5) 0.5490(4) 0.0031(3) 0.0234(15) Uani 1 1 d . . . . .
H38 H -0.184809 0.574496 0.002790 0.028 Uiso 1 1 calc R U . . .
C39 C -0.1093(5) 0.4965(4) 0.0667(3) 0.0201(14) Uani 1 1 d . . . . .
C40 C -0.2753(7) 0.5914(5) 0.1155(5) 0.049(3) Uani 1 1 d . . . . .
H40A H -0.317418 0.598366 0.078451 0.073 Uiso 1 1 calc R U . . .
H40B H -0.222590 0.630505 0.104674 0.073 Uiso 1 1 calc R U . . .
H40C H -0.316700 0.595136 0.154092 0.073 Uiso 1 1 calc R U . . .
C41 C -0.3175(6) 0.4223(5) 0.1350(4) 0.0359(19) Uani 1 1 d . . . . .
H41A H -0.348962 0.436189 0.093225 0.054 Uiso 1 1 calc R U . . .
H41B H -0.368182 0.421126 0.170644 0.054 Uiso 1 1 calc R U . . .
H41C H -0.287795 0.372290 0.141959 0.054 Uiso 1 1 calc R U . . .
C42 C -0.1653(7) 0.4689(7) 0.2169(4) 0.046(2) Uani 1 1 d . . . . .
H42A H -0.140158 0.417248 0.227418 0.069 Uiso 1 1 calc R U . . .
H42B H -0.218914 0.472279 0.249486 0.069 Uiso 1 1 calc R U . . .
H42C H -0.110429 0.503796 0.217232 0.069 Uiso 1 1 calc R U . . .
C43 C 0.0920(5) 0.2337(4) 0.4544(4) 0.0251(15) Uani 1 1 d . . . . .
C44 C 0.1896(5) 0.1983(5) 0.4619(4) 0.0266(16) Uani 1 1 d . . . . .
H44 H 0.231349 0.213343 0.422542 0.032 Uiso 1 1 calc R U . . .
C45 C 0.2391(5) 0.1467(4) 0.5132(3) 0.0236(15) Uani 1 1 d . . . . .
H45 H 0.305053 0.137541 0.498159 0.028 Uiso 1 1 calc R U . . .
C46 C 0.2189(5) 0.1043(4) 0.5810(3) 0.0232(15) Uani 1 1 d . . . . .
C47 C 0.1313(5) 0.1035(4) 0.6252(3) 0.0224(14) Uani 1 1 d . . . . .
H47 H 0.138786 0.070622 0.667676 0.027 Uiso 1 1 calc R U . . .
C48 C 0.0355(6) 0.1404(5) 0.6205(4) 0.0297(17) Uani 1 1 d . . . . .
H48 H -0.004061 0.126686 0.660802 0.036 Uiso 1 1 calc R U . . .
C49 C -0.0149(6) 0.1932(5) 0.5692(4) 0.0297(17) Uani 1 1 d . . . . .
H49 H -0.079384 0.205992 0.583917 0.036 Uiso 1 1 calc R U . . .
C50 C 0.0093(6) 0.2303(5) 0.5021(4) 0.0298(17) Uani 1 1 d . . . . .
H50 H -0.043656 0.261723 0.483448 0.036 Uiso 1 1 calc R U . . .
C51 C 0.1584(7) 0.2729(6) 0.3033(4) 0.043(2) Uani 1 1 d . . . . .
H51A H 0.138925 0.300977 0.259763 0.064 Uiso 1 1 calc R U . . .
H51B H 0.154976 0.218664 0.307823 0.064 Uiso 1 1 calc R U . . .
H51C H 0.227105 0.287235 0.308732 0.064 Uiso 1 1 calc R U . . .
C52 C 0.0838(9) 0.3988(6) 0.3632(5) 0.053(3) Uani 1 1 d . . . . .
H52A H 0.059031 0.429570 0.322124 0.080 Uiso 1 1 calc R U . . .
H52B H 0.154690 0.410968 0.364820 0.080 Uiso 1 1 calc R U . . .
H52C H 0.044930 0.409268 0.400185 0.080 Uiso 1 1 calc R U . . .
C53 C -0.0638(7) 0.2794(6) 0.3458(4) 0.045(2) Uani 1 1 d . . . . .
H53A H -0.069480 0.303190 0.299020 0.068 Uiso 1 1 calc R U . . .
H53B H -0.112340 0.301716 0.371172 0.068 Uiso 1 1 calc R U . . .
H53C H -0.077464 0.225182 0.355875 0.068 Uiso 1 1 calc R U . . .
C54 C 0.3836(6) -0.0103(6) 0.5615(4) 0.041(2) Uani 1 1 d . . . . .
H54A H 0.403027 0.024481 0.518491 0.062 Uiso 1 1 calc R U . . .
H54B H 0.333462 -0.046642 0.556773 0.062 Uiso 1 1 calc R U . . .
H54C H 0.442773 -0.037301 0.580126 0.062 Uiso 1 1 calc R U . . .
C55 C 0.2870(6) -0.0257(5) 0.6988(4) 0.0333(18) Uani 1 1 d . . . . .
H55A H 0.230577 -0.056149 0.692648 0.050 Uiso 1 1 calc R U . . .
H55B H 0.266029 0.001240 0.730888 0.050 Uiso 1 1 calc R U . . .
H55C H 0.342905 -0.058683 0.714752 0.050 Uiso 1 1 calc R U . . .
C56 C 0.4287(7) 0.1118(6) 0.6298(4) 0.045(2) Uani 1 1 d . . . . .
H56A H 0.444186 0.151022 0.588601 0.067 Uiso 1 1 calc R U . . .
H56B H 0.489473 0.083497 0.643426 0.067 Uiso 1 1 calc R U . . .
H56C H 0.404142 0.135256 0.663626 0.067 Uiso 1 1 calc R U . . .
C57 C 0.0049(5) 0.0518(4) 0.4106(3) 0.0218(14) Uani 1 1 d . . . . .
H57 H 0.005273 0.078296 0.365521 0.026 Uiso 1 1 calc R U . . .
C58 C -0.0860(5) 0.0630(4) 0.4455(3) 0.0204(14) Uani 1 1 d . . . . .
H58 H -0.130052 0.095626 0.417933 0.024 Uiso 1 1 calc R U . . .
C59 C -0.1277(5) 0.0371(4) 0.5125(3) 0.0213(14) Uani 1 1 d . . . . .
H59 H -0.192645 0.056610 0.517300 0.026 Uiso 1 1 calc R U . . .
C60 C -0.0971(5) -0.0106(4) 0.5741(3) 0.0212(15) Uani 1 1 d . . . . .
C61 C -0.2421(6) 0.0806(5) 0.6478(4) 0.0347(19) Uani 1 1 d . . . . .
H61A H -0.258644 0.108136 0.603420 0.052 Uiso 1 1 calc R U . . .
H61B H -0.190392 0.108636 0.662063 0.052 Uiso 1 1 calc R U . . .
H61C H -0.302342 0.074871 0.677660 0.052 Uiso 1 1 calc R U . . .
C62 C -0.3077(6) -0.0752(5) 0.6433(4) 0.0361(19) Uani 1 1 d . . . . .
H62A H -0.342141 -0.050351 0.604011 0.054 Uiso 1 1 calc R U . . .
H62B H -0.353444 -0.080232 0.682173 0.054 Uiso 1 1 calc R U . . .
H62C H -0.286226 -0.125264 0.641300 0.054 Uiso 1 1 calc R U . . .
C63 C -0.1310(7) -0.0571(6) 0.7276(4) 0.038(2) Uani 1 1 d . . . . .
H63A H -0.113882 -0.109794 0.731851 0.057 Uiso 1 1 calc R U . . .
H63B H -0.177143 -0.054605 0.764586 0.057 Uiso 1 1 calc R U . . .
H63C H -0.069800 -0.027985 0.727438 0.057 Uiso 1 1 calc R U . . .
C64 C 0.7332(5) 0.0623(4) 0.8528(3) 0.0230(15) Uani 1 1 d . . . . .
C65 C 0.7560(5) -0.0157(4) 0.8799(3) 0.0213(14) Uani 1 1 d . . . . .
H65 H 0.816425 -0.021907 0.901677 0.026 Uiso 1 1 calc R U . . .
C66 C 0.7096(5) -0.0877(4) 0.8824(3) 0.0206(14) Uani 1 1 d . . . . .
H66 H 0.749026 -0.128587 0.904636 0.025 Uiso 1 1 calc R U . . .
C67 C 0.6198(5) -0.1148(4) 0.8605(3) 0.0222(14) Uani 1 1 d . . . . .
C68 C 0.5386(5) -0.0737(4) 0.8255(3) 0.0230(15) Uani 1 1 d . . . . .
H68 H 0.487633 -0.106831 0.820477 0.028 Uiso 1 1 calc R U . . .
C69 C 0.5149(6) 0.0027(4) 0.7967(3) 0.0240(15) Uani 1 1 d . . . . .
H69 H 0.454228 0.008217 0.775212 0.029 Uiso 1 1 calc R U . . .
C70 C 0.5619(5) 0.0736(4) 0.7928(3) 0.0225(14) Uani 1 1 d . . . . .
H70 H 0.525103 0.114774 0.768373 0.027 Uiso 1 1 calc R U . . .
C71 C 0.7662(8) 0.2221(5) 0.8743(5) 0.046(2) Uani 1 1 d . . . . .
H71A H 0.745454 0.250827 0.831253 0.068 Uiso 1 1 calc R U . . .
H71B H 0.813567 0.252560 0.889657 0.068 Uiso 1 1 calc R U . . .
H71C H 0.707146 0.209531 0.905344 0.068 Uiso 1 1 calc R U . . .
C72 C 0.9292(8) 0.1532(8) 0.7961(5) 0.063(3) Uani 1 1 d . . . . .
H72A H 0.898013 0.177443 0.755290 0.094 Uiso 1 1 calc R U . . .
H72B H 0.960263 0.106134 0.792956 0.094 Uiso 1 1 calc R U . . .
H72C H 0.980584 0.187087 0.803370 0.094 Uiso 1 1 calc R U . . .
C73 C 0.8958(7) 0.0888(6) 0.9449(5) 0.042(2) Uani 1 1 d . . . . .
H73A H 0.931337 0.043655 0.941012 0.063 Uiso 1 1 calc R U . . .
H73B H 0.846501 0.075030 0.982596 0.063 Uiso 1 1 calc R U . . .
H73C H 0.944006 0.125625 0.951078 0.063 Uiso 1 1 calc R U . . .
C74 C 0.7377(7) -0.2661(6) 0.8864(6) 0.052(3) Uani 1 1 d . . . . .
H74A H 0.782825 -0.236857 0.850073 0.078 Uiso 1 1 calc R U . . .
H74B H 0.732889 -0.318185 0.884299 0.078 Uiso 1 1 calc R U . . .
H74C H 0.764163 -0.265535 0.928008 0.078 Uiso 1 1 calc R U . . .
C75 C 0.5282(9) -0.2657(6) 0.9590(5) 0.055(3) Uani 1 1 d . . . . .
H75A H 0.460387 -0.245349 0.955297 0.083 Uiso 1 1 calc R U . . .
H75B H 0.558646 -0.253784 0.995508 0.083 Uiso 1 1 calc R U . . .
H75C H 0.524830 -0.320550 0.967041 0.083 Uiso 1 1 calc R U . . .
C76 C 0.5472(10) -0.2476(6) 0.8111(5) 0.055(3) Uani 1 1 d . . . . .
H76A H 0.588448 -0.227101 0.770168 0.083 Uiso 1 1 calc R U . . .
H76B H 0.479926 -0.226255 0.806500 0.083 Uiso 1 1 calc R U . . .
H76C H 0.542232 -0.302596 0.820725 0.083 Uiso 1 1 calc R U . . .
C77 C 0.4981(5) 0.1045(5) 0.9647(3) 0.0233(15) Uani 1 1 d . . . . .
H77 H 0.499923 0.157767 0.947131 0.028 Uiso 1 1 calc R U . . .
C78 C 0.4098(5) 0.0717(4) 0.9458(3) 0.0231(15) Uani 1 1 d . . . . .
C79 C 0.3786(5) -0.0061(4) 0.9617(3) 0.0231(15) Uani 1 1 d . . . . .
H79 H 0.316640 -0.011431 0.943977 0.028 Uiso 1 1 calc R U . . .
C80 C 0.4163(5) -0.0787(4) 0.9974(3) 0.0238(15) Uani 1 1 d . . . . .
H80 H 0.374419 -0.119252 0.995435 0.029 Uiso 1 1 calc R U . . .
C81 C 0.2643(7) 0.0991(6) 0.8310(5) 0.041(2) Uani 1 1 d . . . . .
H81A H 0.220963 0.136125 0.803748 0.061 Uiso 1 1 calc R U . . .
H81B H 0.224649 0.054013 0.854547 0.061 Uiso 1 1 calc R U . . .
H81C H 0.318055 0.085347 0.803140 0.061 Uiso 1 1 calc R U . . .
C82 C 0.3932(7) 0.2315(5) 0.8457(4) 0.037(2) Uani 1 1 d . . . . .
H82A H 0.454931 0.218357 0.824201 0.056 Uiso 1 1 calc R U . . .
H82B H 0.410207 0.259878 0.876074 0.056 Uiso 1 1 calc R U . . .
H82C H 0.351431 0.262376 0.812660 0.056 Uiso 1 1 calc R U . . .
C83 C 0.2145(7) 0.1661(6) 0.9454(4) 0.046(3) Uani 1 1 d . . . . .
H83A H 0.163816 0.193998 0.917428 0.070 Uiso 1 1 calc R U . . .
H83B H 0.239811 0.197146 0.971432 0.070 Uiso 1 1 calc R U . . .
H83C H 0.184242 0.119477 0.974727 0.070 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tm1 C2 2.488(7) . ?
Tm1 C3 2.492(7) . ?
Tm1 C6 2.516(7) . ?
Tm1 C5 2.519(6) . ?
Tm1 C8 2.519(8) . ?
Tm1 C4 2.524(7) . ?
Tm1 C1 2.530(8) . ?
Tm1 C7 2.533(7) . ?
Tm1 C17 2.670(7) . ?
Tm1 C18 2.699(7) . ?
Tm1 C16 2.709(7) . ?
Tm1 C15 2.711(7) . ?
Si1 C14 1.845(9) . ?
Si1 C13 1.872(11) . ?
Si1 C12 1.878(10) . ?
Si1 C4 1.879(7) . ?
C1 C2 1.406(10) . ?
C1 C8 1.418(10) . ?
C1 Si2 1.879(8) . ?
Tm2 C23 2.499(7) . ?
Tm2 C24 2.511(7) . ?
Tm2 C27 2.512(8) . ?
Tm2 C28 2.522(8) . ?
Tm2 C26 2.524(8) . ?
Tm2 C22 2.535(7) . ?
Tm2 C29 2.535(7) . ?
Tm2 C25 2.554(7) . ?
Tm2 C37 2.688(6) . ?
Tm2 C38 2.704(7) . ?
Tm2 C36 2.737(7) . ?
Tm2 C36 2.739(7) 2_565 ?
Si2 C11 1.852(8) . ?
Si2 C9 1.855(9) . ?
Si2 C10 1.881(9) . ?
C2 C3 1.423(10) . ?
C2 H2 0.9300 . ?
Tm3 C45 2.493(7) . ?
Tm3 C44 2.511(7) . ?
Tm3 C47 2.513(7) . ?
Tm3 C48 2.516(8) . ?
Tm3 C50 2.520(8) . ?
Tm3 C49 2.526(8) . ?
Tm3 C46 2.537(7) . ?
Tm3 C43 2.545(8) . ?
Tm3 C58 2.702(6) . ?
Tm3 C59 2.717(7) . ?
Tm3 C57 2.724(7) . ?
Tm3 C58 2.728(7) 2_556 ?
Si3 C21 1.858(8) . ?
Si3 C20 1.860(8) . ?
Si3 C19 1.864(9) . ?
Si3 C16 1.894(7) . ?
C3 C4 1.413(10) . ?
C3 H3 0.9300 . ?
Si5 C34 1.839(9) . ?
Si5 C35 1.843(10) . ?
Si5 C33 1.878(9) . ?
Si5 C25 1.888(7) . ?
C5 C6 1.411(10) . ?
C5 C4 1.419(10) . ?
C5 H5 0.9300 . ?
Tm4 C65 2.489(7) . ?
Tm4 C66 2.494(7) . ?
Tm4 C01A 2.511(7) . ?
Tm4 C68 2.517(7) . ?
Tm4 C70 2.518(7) . ?
Tm4 C64 2.525(7) . ?
Tm4 C69 2.535(7) . ?
Tm4 C67 2.562(7) . ?
Tm4 C79 2.658(7) . ?
Tm4 C77 2.684(7) . ?
Tm4 C80 2.688(7) . ?
Tm4 C78 2.695(7) . ?
Si4 C30 1.855(10) . ?
Si4 C22 1.866(7) . ?
Si4 C31 1.867(8) . ?
Si4 C32 1.870(9) . ?
Si6 C42 1.840(9) . ?
Si6 C41 1.862(8) . ?
Si6 C40 1.871(9) . ?
Si6 C39 1.896(7) . ?
C6 C7 1.392(11) . ?
C6 H6 0.9300 . ?
C7 C8 1.401(11) . ?
C7 H7 0.9300 . ?
Si7 C52 1.850(10) . ?
Si7 C51 1.862(9) . ?
Si7 C43 1.876(8) . ?
Si7 C53 1.883(9) . ?
Si8 C55 1.860(8) . ?
Si8 C54 1.861(10) . ?
Si8 C46 1.864(7) . ?
Si8 C56 1.865(9) . ?
C8 H8 0.9300 . ?
Si9 C61 1.862(9) . ?
Si9 C62 1.863(9) . ?
Si9 C63 1.864(8) . ?
Si9 C60 1.909(6) . ?
C9 H9A 0.9600 . ?
C9 H9AB 0.9600 . ?
C9 H9AC 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
Si10 C73 1.861(9) . ?
Si10 C71 1.867(10) . ?
Si10 C72 1.876(9) . ?
Si10 C64 1.879(8) . ?
Si11 C75 1.855(9) . ?
Si11 C76 1.861(10) . ?
Si11 C67 1.875(8) . ?
Si11 C74 1.881(9) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
Si12 C83 1.856(9) . ?
Si12 C82 1.859(8) . ?
Si12 C81 1.879(9) . ?
Si12 C78 1.884(7) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.418(10) . ?
C15 C18 1.427(9) 2_666 ?
C15 H15 0.9300 . ?
C16 C17 1.408(10) . ?
C17 C18 1.424(10) . ?
C17 H17 0.9300 . ?
C01A C64 1.412(10) . ?
C01A C70 1.424(10) . ?
C01A H01A 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C18 H18 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C29 1.409(10) . ?
C22 C23 1.433(9) . ?
C24 C23 1.392(10) . ?
C24 C25 1.418(10) . ?
C24 H24 0.9300 . ?
C23 H23 0.9300 . ?
C25 C26 1.409(10) . ?
C26 C27 1.418(10) . ?
C26 H26 0.9300 . ?
C27 C28 1.388(11) . ?
C27 H27 0.9300 . ?
C29 C28 1.420(11) . ?
C29 H29 0.9300 . ?
C28 H28 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 C37 1.408(9) . ?
C36 C39 1.433(10) 2_565 ?
C36 H36 0.9300 . ?
C37 C38 1.419(9) . ?
C37 H37 0.9300 . ?
C38 C39 1.423(9) . ?
C38 H38 0.9300 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 C50 1.412(10) . ?
C43 C44 1.425(10) . ?
C44 C45 1.403(10) . ?
C44 H44 0.9300 . ?
C45 C46 1.417(10) . ?
C45 H45 0.9300 . ?
C46 C47 1.422(10) . ?
C47 C48 1.416(10) . ?
C47 H47 0.9300 . ?
C48 C49 1.420(11) . ?
C48 H48 0.9300 . ?
C49 C50 1.390(11) . ?
C49 H49 0.9300 . ?
C50 H50 0.9300 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 C58 1.399(9) . ?
C57 C60 1.424(10) 2_556 ?
C57 H57 0.9300 . ?
C58 C59 1.418(9) . ?
C58 H58 0.9300 . ?
C59 C60 1.415(9) . ?
C59 H59 0.9300 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 C65 1.405(10) . ?
C65 C66 1.427(10) . ?
C65 H65 0.9300 . ?
C66 C67 1.427(10) . ?
C66 H66 0.9300 . ?
C67 C68 1.418(10) . ?
C68 C69 1.388(10) . ?
C68 H68 0.9300 . ?
C69 C70 1.404(10) . ?
C69 H69 0.9300 . ?
C70 H70 0.9300 . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C77 C80 1.419(10) 2_657 ?
C77 C78 1.429(10) . ?
C77 H77 0.9300 . ?
C78 C79 1.409(11) . ?
C79 C80 1.421(10) . ?
C79 H79 0.9300 . ?
C80 H80 0.9300 . ?
C81 H81A 0.9600 . ?
C81 H81B 0.9600 . ?
C81 H81C 0.9600 . ?
C82 H82A 0.9600 . ?
C82 H82B 0.9600 . ?
C82 H82C 0.9600 . ?
C83 H83A 0.9600 . ?
C83 H83B 0.9600 . ?
C83 H83C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Tm1 C3 33.2(2) . . ?
C2 Tm1 C6 93.2(2) . . ?
C3 Tm1 C6 84.4(2) . . ?
C2 Tm1 C5 85.4(2) . . ?
C3 Tm1 C5 62.2(2) . . ?
C6 Tm1 C5 32.6(2) . . ?
C2 Tm1 C8 61.8(2) . . ?
C3 Tm1 C8 85.1(2) . . ?
C6 Tm1 C8 61.7(2) . . ?
C5 Tm1 C8 85.1(2) . . ?
C2 Tm1 C4 63.4(2) . . ?
C3 Tm1 C4 32.7(2) . . ?
C6 Tm1 C4 62.5(2) . . ?
C5 Tm1 C4 32.7(2) . . ?
C8 Tm1 C4 95.0(2) . . ?
C2 Tm1 C1 32.5(2) . . ?
C3 Tm1 C1 63.3(2) . . ?
C6 Tm1 C1 85.1(2) . . ?
C5 Tm1 C1 95.2(2) . . ?
C8 Tm1 C1 32.6(2) . . ?
C4 Tm1 C1 87.0(2) . . ?
C2 Tm1 C7 84.1(2) . . ?
C3 Tm1 C7 93.3(2) . . ?
C6 Tm1 C7 32.0(2) . . ?
C5 Tm1 C7 62.1(2) . . ?
C8 Tm1 C7 32.2(2) . . ?
C4 Tm1 C7 85.3(2) . . ?
C1 Tm1 C7 62.2(2) . . ?
C2 Tm1 C17 141.4(2) . . ?
C3 Tm1 C17 170.5(2) . . ?
C6 Tm1 C17 104.8(2) . . ?
C5 Tm1 C17 127.1(2) . . ?
C8 Tm1 C17 97.0(2) . . ?
C4 Tm1 C17 155.0(2) . . ?
C1 Tm1 C17 114.4(2) . . ?
C7 Tm1 C17 93.4(2) . . ?
C2 Tm1 C18 113.9(2) . . ?
C3 Tm1 C18 140.1(2) . . ?
C6 Tm1 C18 129.9(2) . . ?
C5 Tm1 C18 157.7(2) . . ?
C8 Tm1 C18 94.0(2) . . ?
C4 Tm1 C18 167.4(2) . . ?
C1 Tm1 C18 96.0(2) . . ?
C7 Tm1 C18 107.0(2) . . ?
C17 Tm1 C18 30.7(2) . . ?
C2 Tm1 C16 171.7(2) . . ?
C3 Tm1 C16 155.0(2) . . ?
C6 Tm1 C16 90.3(2) . . ?
C5 Tm1 C16 101.6(2) . . ?
C8 Tm1 C16 113.7(2) . . ?
C4 Tm1 C16 124.9(2) . . ?
C1 Tm1 C16 140.7(2) . . ?
C7 Tm1 C16 95.0(2) . . ?
C17 Tm1 C16 30.3(2) . . ?
C18 Tm1 C16 58.4(2) . . ?
C2 Tm1 C15 156.1(2) . . ?
C3 Tm1 C15 125.7(2) . . ?
C6 Tm1 C15 95.0(2) . . ?
C5 Tm1 C15 89.6(2) . . ?
C8 Tm1 C15 141.0(2) . . ?
C4 Tm1 C15 101.1(2) . . ?
C1 Tm1 C15 171.0(2) . . ?
C7 Tm1 C15 113.9(2) . . ?
C17 Tm1 C15 56.8(2) . . ?
C18 Tm1 C15 77.1(2) . . ?
C16 Tm1 C15 30.3(2) . . ?
C14 Si1 C13 109.5(6) . . ?
C14 Si1 C12 107.8(5) . . ?
C13 Si1 C12 108.2(6) . . ?
C14 Si1 C4 109.9(4) . . ?
C13 Si1 C4 110.1(4) . . ?
C12 Si1 C4 111.3(4) . . ?
C2 C1 C8 131.4(7) . . ?
C2 C1 Si2 116.0(6) . . ?
C8 C1 Si2 112.4(6) . . ?
C2 C1 Tm1 72.1(4) . . ?
C8 C1 Tm1 73.3(4) . . ?
Si2 C1 Tm1 140.7(3) . . ?
C23 Tm2 C24 32.3(2) . . ?
C23 Tm2 C27 93.2(2) . . ?
C24 Tm2 C27 84.4(2) . . ?
C23 Tm2 C28 84.5(2) . . ?
C24 Tm2 C28 93.2(2) . . ?
C27 Tm2 C28 32.0(3) . . ?
C23 Tm2 C26 84.2(2) . . ?
C24 Tm2 C26 61.6(2) . . ?
C27 Tm2 C26 32.7(2) . . ?
C28 Tm2 C26 62.0(2) . . ?
C23 Tm2 C22 33.1(2) . . ?
C24 Tm2 C22 62.9(2) . . ?
C27 Tm2 C22 85.1(2) . . ?
C28 Tm2 C22 62.4(2) . . ?
C26 Tm2 C22 94.5(2) . . ?
C23 Tm2 C29 62.0(2) . . ?
C24 Tm2 C29 84.6(2) . . ?
C27 Tm2 C29 62.0(3) . . ?
C28 Tm2 C29 32.6(2) . . ?
C26 Tm2 C29 84.8(3) . . ?
C22 Tm2 C29 32.3(2) . . ?
C23 Tm2 C25 62.3(2) . . ?
C24 Tm2 C25 32.5(2) . . ?
C27 Tm2 C25 62.4(2) . . ?
C28 Tm2 C25 84.9(2) . . ?
C26 Tm2 C25 32.2(2) . . ?
C22 Tm2 C25 86.3(2) . . ?
C29 Tm2 C25 94.3(2) . . ?
C23 Tm2 C37 137.4(2) . . ?
C24 Tm2 C37 112.0(2) . . ?
C27 Tm2 C37 107.7(2) . . ?
C28 Tm2 C37 131.5(2) . . ?
C26 Tm2 C37 93.8(2) . . ?
C22 Tm2 C37 166.1(2) . . ?
C29 Tm2 C37 160.4(2) . . ?
C25 Tm2 C37 94.8(2) . . ?
C23 Tm2 C38 167.6(2) . . ?
C24 Tm2 C38 137.1(2) . . ?
C27 Tm2 C38 91.0(2) . . ?
C28 Tm2 C38 105.0(2) . . ?
C26 Tm2 C38 93.2(2) . . ?
C22 Tm2 C38 159.2(2) . . ?
C29 Tm2 C38 129.9(2) . . ?
C25 Tm2 C38 110.0(2) . . ?
C37 Tm2 C38 30.5(2) . . ?
C23 Tm2 C36 111.7(2) . . ?
C24 Tm2 C36 96.3(2) . . ?
C27 Tm2 C36 133.7(2) . . ?
C28 Tm2 C36 161.6(2) . . ?
C26 Tm2 C36 109.4(2) . . ?
C22 Tm2 C36 136.0(2) . . ?
C29 Tm2 C36 164.3(2) . . ?
C25 Tm2 C36 94.8(2) . . ?
C37 Tm2 C36 30.1(2) . . ?
C38 Tm2 C36 57.8(2) . . ?
C23 Tm2 C36 132.4(2) . 2_565 ?
C24 Tm2 C36 163.2(2) . 2_565 ?
C27 Tm2 C36 107.0(2) . 2_565 ?
C28 Tm2 C36 90.6(2) . 2_565 ?
C26 Tm2 C36 133.8(2) . 2_565 ?
C22 Tm2 C36 105.0(2) . 2_565 ?
C29 Tm2 C36 89.9(2) . 2_565 ?
C25 Tm2 C36 164.3(2) . 2_565 ?
C37 Tm2 C36 76.95(19) . 2_565 ?
C38 Tm2 C36 56.7(2) . 2_565 ?
C36 Tm2 C36 84.8(2) . 2_565 ?
C11 Si2 C9 108.2(4) . . ?
C11 Si2 C1 108.5(4) . . ?
C9 Si2 C1 111.5(4) . . ?
C11 Si2 C10 109.3(4) . . ?
C9 Si2 C10 107.4(4) . . ?
C1 Si2 C10 111.9(4) . . ?
C1 C2 C3 137.3(7) . . ?
C1 C2 Tm1 75.4(4) . . ?
C3 C2 Tm1 73.6(4) . . ?
C1 C2 H2 111.4 . . ?
C3 C2 H2 111.4 . . ?
Tm1 C2 H2 137.2 . . ?
C45 Tm3 C44 32.6(2) . . ?
C45 Tm3 C47 61.9(2) . . ?
C44 Tm3 C47 85.2(2) . . ?
C45 Tm3 C48 83.9(2) . . ?
C44 Tm3 C48 93.2(3) . . ?
C47 Tm3 C48 32.7(2) . . ?
C45 Tm3 C50 84.0(2) . . ?
C44 Tm3 C50 61.5(2) . . ?
C47 Tm3 C50 85.4(3) . . ?
C48 Tm3 C50 62.1(3) . . ?
C45 Tm3 C49 92.5(2) . . ?
C44 Tm3 C49 83.7(3) . . ?
C47 Tm3 C49 62.8(2) . . ?
C48 Tm3 C49 32.7(3) . . ?
C50 Tm3 C49 32.0(2) . . ?
C45 Tm3 C46 32.7(2) . . ?
C44 Tm3 C46 63.1(2) . . ?
C47 Tm3 C46 32.7(2) . . ?
C48 Tm3 C46 62.7(2) . . ?
C50 Tm3 C46 95.0(2) . . ?
C49 Tm3 C46 85.8(2) . . ?
C45 Tm3 C43 62.9(2) . . ?
C44 Tm3 C43 32.7(2) . . ?
C47 Tm3 C43 95.8(2) . . ?
C48 Tm3 C43 85.6(2) . . ?
C50 Tm3 C43 32.4(2) . . ?
C49 Tm3 C43 62.0(2) . . ?
C46 Tm3 C43 87.4(2) . . ?
C45 Tm3 C58 144.4(2) . . ?
C44 Tm3 C58 117.3(2) . . ?
C47 Tm3 C58 153.5(2) . . ?
C48 Tm3 C58 125.8(2) . . ?
C50 Tm3 C58 93.1(2) . . ?
C49 Tm3 C58 103.6(2) . . ?
C46 Tm3 C58 170.6(2) . . ?
C43 Tm3 C58 97.0(2) . . ?
C45 Tm3 C59 174.7(2) . . ?
C44 Tm3 C59 143.4(2) . . ?
C47 Tm3 C59 123.4(2) . . ?
C48 Tm3 C59 100.6(2) . . ?
C50 Tm3 C59 95.6(2) . . ?
C49 Tm3 C59 89.9(2) . . ?
C46 Tm3 C59 152.3(2) . . ?
C43 Tm3 C59 114.5(2) . . ?
C58 Tm3 C59 30.33(19) . . ?
C45 Tm3 C57 117.7(2) . . ?
C44 Tm3 C57 99.7(2) . . ?
C47 Tm3 C57 168.3(2) . . ?
C48 Tm3 C57 155.5(2) . . ?
C50 Tm3 C57 106.3(2) . . ?
C49 Tm3 C57 128.1(2) . . ?
C46 Tm3 C57 141.9(2) . . ?
C43 Tm3 C57 93.9(2) . . ?
C58 Tm3 C57 29.9(2) . . ?
C59 Tm3 C57 57.3(2) . . ?
C45 Tm3 C58 104.9(2) . 2_556 ?
C44 Tm3 C58 129.7(2) . 2_556 ?
C47 Tm3 C58 92.2(2) . 2_556 ?
C48 Tm3 C58 110.8(2) . 2_556 ?
C50 Tm3 C58 168.4(2) . 2_556 ?
C49 Tm3 C58 138.1(2) . 2_556 ?
C46 Tm3 C58 89.0(2) . 2_556 ?
C43 Tm3 C58 159.1(2) . 2_556 ?
C58 Tm3 C58 84.0(2) . 2_556 ?
C59 Tm3 C58 76.2(2) . 2_556 ?
C57 Tm3 C58 76.5(2) . 2_556 ?
C21 Si3 C20 106.6(4) . . ?
C21 Si3 C19 108.1(4) . . ?
C20 Si3 C19 109.8(4) . . ?
C21 Si3 C16 111.1(4) . . ?
C20 Si3 C16 110.8(3) . . ?
C19 Si3 C16 110.4(4) . . ?
C4 C3 C2 136.4(7) . . ?
C4 C3 Tm1 74.9(4) . . ?
C2 C3 Tm1 73.2(4) . . ?
C4 C3 H3 111.8 . . ?
C2 C3 H3 111.8 . . ?
Tm1 C3 H3 137.7 . . ?
C34 Si5 C35 109.5(5) . . ?
C34 Si5 C33 108.7(5) . . ?
C35 Si5 C33 106.8(5) . . ?
C34 Si5 C25 113.2(4) . . ?
C35 Si5 C25 111.5(4) . . ?
C33 Si5 C25 106.9(4) . . ?
C6 C5 C4 135.0(7) . . ?
C6 C5 Tm1 73.6(4) . . ?
C4 C5 Tm1 73.9(4) . . ?
C6 C5 H5 112.5 . . ?
C4 C5 H5 112.5 . . ?
Tm1 C5 H5 137.0 . . ?
C65 Tm4 C66 33.3(2) . . ?
C65 Tm4 C01A 62.0(2) . . ?
C66 Tm4 C01A 84.9(2) . . ?
C65 Tm4 C68 85.9(2) . . ?
C66 Tm4 C68 62.1(2) . . ?
C01A Tm4 C68 85.4(2) . . ?
C65 Tm4 C70 84.5(2) . . ?
C66 Tm4 C70 92.7(2) . . ?
C01A Tm4 C70 32.9(2) . . ?
C68 Tm4 C70 61.5(2) . . ?
C65 Tm4 C64 32.5(2) . . ?
C66 Tm4 C64 63.1(2) . . ?
C01A Tm4 C64 32.6(2) . . ?
C68 Tm4 C64 95.4(2) . . ?
C70 Tm4 C64 62.7(2) . . ?
C65 Tm4 C69 94.0(2) . . ?
C66 Tm4 C69 84.0(2) . . ?
C01A Tm4 C69 62.8(2) . . ?
C68 Tm4 C69 31.9(2) . . ?
C70 Tm4 C69 32.3(2) . . ?
C64 Tm4 C69 85.9(2) . . ?
C65 Tm4 C67 63.6(2) . . ?
C66 Tm4 C67 32.8(2) . . ?
C01A Tm4 C67 94.8(2) . . ?
C68 Tm4 C67 32.4(2) . . ?
C70 Tm4 C67 84.3(2) . . ?
C64 Tm4 C67 86.8(2) . . ?
C69 Tm4 C67 61.6(2) . . ?
C65 Tm4 C79 172.9(2) . . ?
C66 Tm4 C79 144.5(2) . . ?
C01A Tm4 C79 124.4(2) . . ?
C68 Tm4 C79 97.5(2) . . ?
C70 Tm4 C79 102.6(2) . . ?
C64 Tm4 C79 152.0(2) . . ?
C69 Tm4 C79 92.1(2) . . ?
C67 Tm4 C79 116.6(2) . . ?
C65 Tm4 C77 122.6(2) . . ?
C66 Tm4 C77 153.6(2) . . ?
C01A Tm4 C77 87.8(2) . . ?
C68 Tm4 C77 142.5(2) . . ?
C70 Tm4 C77 94.8(2) . . ?
C64 Tm4 C77 98.4(2) . . ?
C69 Tm4 C77 114.8(2) . . ?
C67 Tm4 C77 173.6(2) . . ?
C79 Tm4 C77 57.3(2) . . ?
C65 Tm4 C80 143.0(2) . . ?
C66 Tm4 C80 117.0(2) . . ?
C01A Tm4 C80 155.0(2) . . ?
C68 Tm4 C80 94.2(2) . . ?
C70 Tm4 C80 127.7(2) . . ?
C64 Tm4 C80 168.7(2) . . ?
C69 Tm4 C80 105.4(2) . . ?
C67 Tm4 C80 98.2(2) . . ?
C79 Tm4 C80 30.8(2) . . ?
C77 Tm4 C80 77.3(2) . . ?
C65 Tm4 C78 151.8(2) . . ?
C66 Tm4 C78 174.9(2) . . ?
C01A Tm4 C78 98.9(2) . . ?
C68 Tm4 C78 114.6(2) . . ?
C70 Tm4 C78 88.7(2) . . ?
C64 Tm4 C78 121.8(2) . . ?
C69 Tm4 C78 94.6(2) . . ?
C67 Tm4 C78 142.8(2) . . ?
C79 Tm4 C78 30.5(2) . . ?
C77 Tm4 C78 30.8(2) . . ?
C80 Tm4 C78 58.6(2) . . ?
C30 Si4 C22 111.3(4) . . ?
C30 Si4 C31 107.8(4) . . ?
C22 Si4 C31 112.4(4) . . ?
C30 Si4 C32 108.3(5) . . ?
C22 Si4 C32 106.4(4) . . ?
C31 Si4 C32 110.6(4) . . ?
C3 C4 C5 132.0(7) . . ?
C3 C4 Si1 115.4(5) . . ?
C5 C4 Si1 112.6(5) . . ?
C3 C4 Tm1 72.4(4) . . ?
C5 C4 Tm1 73.4(4) . . ?
Si1 C4 Tm1 136.1(4) . . ?
C42 Si6 C41 107.4(4) . . ?
C42 Si6 C40 109.9(5) . . ?
C41 Si6 C40 108.1(4) . . ?
C42 Si6 C39 110.8(4) . . ?
C41 Si6 C39 111.9(4) . . ?
C40 Si6 C39 108.8(4) . . ?
C7 C6 C5 136.5(7) . . ?
C7 C6 Tm1 74.7(4) . . ?
C5 C6 Tm1 73.8(4) . . ?
C7 C6 H6 111.7 . . ?
C5 C6 H6 111.7 . . ?
Tm1 C6 H6 137.1 . . ?
C6 C7 C8 135.0(7) . . ?
C6 C7 Tm1 73.3(4) . . ?
C8 C7 Tm1 73.4(4) . . ?
C6 C7 H7 112.5 . . ?
C8 C7 H7 112.5 . . ?
Tm1 C7 H7 138.5 . . ?
C52 Si7 C51 109.2(5) . . ?
C52 Si7 C43 110.7(4) . . ?
C51 Si7 C43 112.1(4) . . ?
C52 Si7 C53 107.8(5) . . ?
C51 Si7 C53 106.2(4) . . ?
C43 Si7 C53 110.6(4) . . ?
C55 Si8 C54 107.4(4) . . ?
C55 Si8 C46 111.0(3) . . ?
C54 Si8 C46 111.2(4) . . ?
C55 Si8 C56 110.6(4) . . ?
C54 Si8 C56 108.9(5) . . ?
C46 Si8 C56 107.7(4) . . ?
C7 C8 C1 136.3(7) . . ?
C7 C8 Tm1 74.4(4) . . ?
C1 C8 Tm1 74.1(4) . . ?
C7 C8 H8 111.8 . . ?
C1 C8 H8 111.8 . . ?
Tm1 C8 H8 136.8 . . ?
C61 Si9 C62 106.2(4) . . ?
C61 Si9 C63 107.9(4) . . ?
C62 Si9 C63 111.1(4) . . ?
C61 Si9 C60 111.6(3) . . ?
C62 Si9 C60 110.4(4) . . ?
C63 Si9 C60 109.6(3) . . ?
Si2 C9 H9A 109.5 . . ?
Si2 C9 H9AB 109.5 . . ?
H9A C9 H9AB 109.5 . . ?
Si2 C9 H9AC 109.5 . . ?
H9A C9 H9AC 109.5 . . ?
H9AB C9 H9AC 109.5 . . ?
Si2 C10 H10A 109.5 . . ?
Si2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C73 Si10 C71 108.8(5) . . ?
C73 Si10 C72 107.0(5) . . ?
C71 Si10 C72 110.4(5) . . ?
C73 Si10 C64 111.6(4) . . ?
C71 Si10 C64 111.0(4) . . ?
C72 Si10 C64 107.9(4) . . ?
C75 Si11 C76 108.4(5) . . ?
C75 Si11 C67 113.0(4) . . ?
C76 Si11 C67 109.5(4) . . ?
C75 Si11 C74 109.2(5) . . ?
C76 Si11 C74 107.0(5) . . ?
C67 Si11 C74 109.7(4) . . ?
Si2 C11 H11A 109.5 . . ?
Si2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si1 C12 H12A 109.5 . . ?
Si1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C83 Si12 C82 109.5(5) . . ?
C83 Si12 C81 107.3(4) . . ?
C82 Si12 C81 108.5(4) . . ?
C83 Si12 C78 110.4(3) . . ?
C82 Si12 C78 110.4(4) . . ?
C81 Si12 C78 110.7(4) . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C18 136.6(7) . 2_666 ?
C16 C15 Tm1 74.8(4) . . ?
C18 C15 Tm1 77.1(4) 2_666 . ?
C16 C15 Tm1 79.5(4) . 2_666 ?
C18 C15 Tm1 71.3(4) 2_666 2_666 ?
Tm1 C15 Tm1 95.9(2) . 2_666 ?
C16 C15 H15 111.7 . . ?
C18 C15 H15 111.7 2_666 . ?
Tm1 C15 H15 131.2 . . ?
Tm1 C15 H15 132.9 2_666 . ?
C17 C16 C15 130.0(6) . . ?
C17 C16 Si3 114.2(5) . . ?
C15 C16 Si3 115.8(5) . . ?
C17 C16 Tm1 73.3(4) . . ?
C15 C16 Tm1 74.9(4) . . ?
Si3 C16 Tm1 131.2(3) . . ?
C17 C16 Tm1 72.9(4) . 2_666 ?
C15 C16 Tm1 71.7(4) . 2_666 ?
Si3 C16 Tm1 135.1(3) . 2_666 ?
Tm1 C16 Tm1 93.6(2) . 2_666 ?
C16 C17 C18 137.5(6) . . ?
C16 C17 Tm1 76.4(4) . . ?
C18 C17 Tm1 75.8(4) . . ?
C16 C17 Tm1 78.6(4) . 2_666 ?
C18 C17 Tm1 73.2(4) . 2_666 ?
Tm1 C17 Tm1 96.2(2) . 2_666 ?
C16 C17 H17 111.3 . . ?
C18 C17 H17 111.3 . . ?
Tm1 C17 H17 131.6 . . ?
Tm1 C17 H17 132.1 2_666 . ?
C64 C01A C70 135.2(7) . . ?
C64 C01A Tm4 74.3(4) . . ?
C70 C01A Tm4 73.8(4) . . ?
C64 C01A H01A 112.4 . . ?
C70 C01A H01A 112.4 . . ?
Tm4 C01A H01A 136.3 . . ?
Si3 C19 H19A 109.5 . . ?
Si3 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si3 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C18 C15 135.9(7) . 2_666 ?
C17 C18 Tm1 73.5(4) . . ?
C15 C18 Tm1 78.6(4) 2_666 . ?
C17 C18 Tm1 77.3(4) . 2_666 ?
C15 C18 Tm1 72.7(4) 2_666 2_666 ?
Tm1 C18 Tm1 96.8(2) . 2_666 ?
C17 C18 H18 112.1 . . ?
C15 C18 H18 112.1 2_666 . ?
Tm1 C18 H18 129.8 . . ?
Tm1 C18 H18 133.4 2_666 . ?
Si3 C20 H20A 109.5 . . ?
Si3 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si3 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si3 C21 H21A 109.5 . . ?
Si3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C29 C22 C23 131.6(7) . . ?
C29 C22 Si4 116.2(5) . . ?
C23 C22 Si4 111.9(5) . . ?
C29 C22 Tm2 73.9(4) . . ?
C23 C22 Tm2 72.1(4) . . ?
Si4 C22 Tm2 141.6(4) . . ?
C23 C24 C25 136.7(6) . . ?
C23 C24 Tm2 73.4(4) . . ?
C25 C24 Tm2 75.4(4) . . ?
C23 C24 H24 111.6 . . ?
C25 C24 H24 111.6 . . ?
Tm2 C24 H24 136.8 . . ?
C24 C23 C22 137.4(7) . . ?
C24 C23 Tm2 74.3(4) . . ?
C22 C23 Tm2 74.8(4) . . ?
C24 C23 H23 111.3 . . ?
C22 C23 H23 111.3 . . ?
Tm2 C23 H23 137.0 . . ?
C26 C25 C24 131.5(6) . . ?
C26 C25 Si5 117.3(5) . . ?
C24 C25 Si5 111.1(5) . . ?
C26 C25 Tm2 72.7(4) . . ?
C24 C25 Tm2 72.1(4) . . ?
Si5 C25 Tm2 140.8(3) . . ?
C25 C26 C27 136.2(7) . . ?
C25 C26 Tm2 75.0(4) . . ?
C27 C26 Tm2 73.2(5) . . ?
C25 C26 H26 111.9 . . ?
C27 C26 H26 111.9 . . ?
Tm2 C26 H26 137.2 . . ?
C28 C27 C26 135.6(7) . . ?
C28 C27 Tm2 74.4(5) . . ?
C26 C27 Tm2 74.1(5) . . ?
C28 C27 H27 112.2 . . ?
C26 C27 H27 112.2 . . ?
Tm2 C27 H27 135.9 . . ?
C22 C29 C28 135.5(7) . . ?
C22 C29 Tm2 73.9(4) . . ?
C28 C29 Tm2 73.2(4) . . ?
C22 C29 H29 112.2 . . ?
C28 C29 H29 112.2 . . ?
Tm2 C29 H29 138.5 . . ?
C27 C28 C29 135.4(7) . . ?
C27 C28 Tm2 73.6(4) . . ?
C29 C28 Tm2 74.2(4) . . ?
C27 C28 H28 112.3 . . ?
C29 C28 H28 112.3 . . ?
Tm2 C28 H28 137.0 . . ?
Si4 C30 H30A 109.5 . . ?
Si4 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Si4 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si4 C31 H31A 109.5 . . ?
Si4 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Si4 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si4 C32 H32A 109.5 . . ?
Si4 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si4 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si5 C33 H33A 109.5 . . ?
Si5 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Si5 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si5 C34 H34A 109.5 . . ?
Si5 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Si5 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si5 C35 H35A 109.5 . . ?
Si5 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Si5 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 C39 136.5(6) . 2_565 ?
C37 C36 Tm2 73.1(4) . . ?
C39 C36 Tm2 77.9(4) 2_565 . ?
C37 C36 Tm2 75.3(4) . 2_565 ?
C39 C36 Tm2 75.9(4) 2_565 2_565 ?
Tm2 C36 Tm2 95.2(2) . 2_565 ?
C37 C36 H36 111.7 . . ?
C39 C36 H36 111.7 2_565 . ?
Tm2 C36 H36 132.5 . . ?
Tm2 C36 H36 132.2 2_565 . ?
C36 C37 C38 136.8(6) . . ?
C36 C37 Tm2 76.9(4) . . ?
C38 C37 Tm2 75.4(4) . . ?
C36 C37 Tm2 75.0(4) . 2_565 ?
C38 C37 Tm2 76.0(4) . 2_565 ?
Tm2 C37 Tm2 96.25(19) . 2_565 ?
C36 C37 H37 111.6 . . ?
C38 C37 H37 111.6 . . ?
Tm2 C37 H37 130.7 . . ?
Tm2 C37 H37 133.1 2_565 . ?
C37 C38 C39 136.8(6) . . ?
C37 C38 Tm2 74.1(4) . . ?
C39 C38 Tm2 77.3(4) . . ?
C37 C38 Tm2 74.2(4) . 2_565 ?
C39 C38 Tm2 77.0(4) . 2_565 ?
Tm2 C38 Tm2 95.3(2) . 2_565 ?
C37 C38 H38 111.6 . . ?
C39 C38 H38 111.6 . . ?
Tm2 C38 H38 132.1 . . ?
Tm2 C38 H38 132.4 2_565 . ?
C38 C39 C36 129.8(6) . 2_565 ?
C38 C39 Si6 115.4(5) . . ?
C36 C39 Si6 114.8(5) 2_565 . ?
C38 C39 Tm2 72.6(4) . . ?
C36 C39 Tm2 73.9(4) 2_565 . ?
Si6 C39 Tm2 131.8(3) . . ?
C38 C39 Tm2 73.4(4) . 2_565 ?
C36 C39 Tm2 72.2(4) 2_565 2_565 ?
Si6 C39 Tm2 135.2(3) . 2_565 ?
Tm2 C39 Tm2 92.98(19) . 2_565 ?
Si6 C40 H40A 109.5 . . ?
Si6 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
Si6 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Si6 C41 H41A 109.5 . . ?
Si6 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
Si6 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si6 C42 H42A 109.5 . . ?
Si6 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
Si6 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C50 C43 C44 130.0(7) . . ?
C50 C43 Si7 114.4(6) . . ?
C44 C43 Si7 115.6(5) . . ?
C50 C43 Tm3 72.8(4) . . ?
C44 C43 Tm3 72.3(4) . . ?
Si7 C43 Tm3 136.0(4) . . ?
C45 C44 C43 136.6(7) . . ?
C45 C44 Tm3 73.0(4) . . ?
C43 C44 Tm3 75.0(4) . . ?
C45 C44 H44 111.7 . . ?
C43 C44 H44 111.7 . . ?
Tm3 C44 H44 138.3 . . ?
C44 C45 C46 139.2(7) . . ?
C44 C45 Tm3 74.4(4) . . ?
C46 C45 Tm3 75.3(4) . . ?
C44 C45 H45 110.4 . . ?
C46 C45 H45 110.4 . . ?
Tm3 C45 H45 138.4 . . ?
C45 C46 C47 130.1(7) . . ?
C45 C46 Si8 113.8(5) . . ?
C47 C46 Si8 116.0(5) . . ?
C45 C46 Tm3 72.0(4) . . ?
C47 C46 Tm3 72.7(4) . . ?
Si8 C46 Tm3 139.3(4) . . ?
C48 C47 C46 135.6(7) . . ?
C48 C47 Tm3 73.7(4) . . ?
C46 C47 Tm3 74.5(4) . . ?
C48 C47 H47 112.2 . . ?
C46 C47 H47 112.2 . . ?
Tm3 C47 H47 136.3 . . ?
C47 C48 C49 135.5(7) . . ?
C47 C48 Tm3 73.6(4) . . ?
C49 C48 Tm3 74.0(5) . . ?
C47 C48 H48 112.2 . . ?
C49 C48 H48 112.2 . . ?
Tm3 C48 H48 137.5 . . ?
C50 C49 C48 135.1(7) . . ?
C50 C49 Tm3 73.8(5) . . ?
C48 C49 Tm3 73.3(5) . . ?
C50 C49 H49 112.5 . . ?
C48 C49 H49 112.5 . . ?
Tm3 C49 H49 137.9 . . ?
C49 C50 C43 137.7(8) . . ?
C49 C50 Tm3 74.2(5) . . ?
C43 C50 Tm3 74.8(5) . . ?
C49 C50 H50 111.2 . . ?
C43 C50 H50 111.2 . . ?
Tm3 C50 H50 137.7 . . ?
Si7 C51 H51A 109.5 . . ?
Si7 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
Si7 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
Si7 C52 H52A 109.5 . . ?
Si7 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
Si7 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
Si7 C53 H53A 109.5 . . ?
Si7 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
Si7 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
Si8 C54 H54A 109.5 . . ?
Si8 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
Si8 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
Si8 C55 H55A 109.5 . . ?
Si8 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
Si8 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
Si8 C56 H56A 109.5 . . ?
Si8 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
Si8 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C58 C57 C60 136.8(6) . 2_556 ?
C58 C57 Tm3 74.2(4) . . ?
C60 C57 Tm3 76.9(4) 2_556 . ?
C58 C57 Tm3 74.9(4) . 2_556 ?
C60 C57 Tm3 76.6(4) 2_556 2_556 ?
Tm3 C57 Tm3 95.4(2) . 2_556 ?
C58 C57 H57 111.6 . . ?
C60 C57 H57 111.6 2_556 . ?
Tm3 C57 H57 132.6 . . ?
Tm3 C57 H57 132.0 2_556 . ?
C57 C58 C59 135.9(7) . . ?
C57 C58 Tm3 75.9(4) . . ?
C59 C58 Tm3 75.4(4) . . ?
C57 C58 Tm3 75.4(4) . 2_556 ?
C59 C58 Tm3 75.1(4) . 2_556 ?
Tm3 C58 Tm3 96.0(2) . 2_556 ?
C57 C58 H58 112.1 . . ?
C59 C58 H58 112.1 . . ?
Tm3 C58 H58 131.2 . . ?
Tm3 C58 H58 132.8 2_556 . ?
C60 C59 C58 137.2(6) . . ?
C60 C59 Tm3 77.3(4) . . ?
C58 C59 Tm3 74.3(4) . . ?
C60 C59 Tm3 76.8(4) . 2_556 ?
C58 C59 Tm3 74.8(4) . 2_556 ?
Tm3 C59 Tm3 95.6(2) . 2_556 ?
C60 C59 H59 111.4 . . ?
C58 C59 H59 111.4 . . ?
Tm3 C59 H59 132.2 . . ?
Tm3 C59 H59 132.1 2_556 . ?
C59 C60 C57 130.1(6) . 2_556 ?
C59 C60 Si9 114.0(5) . . ?
C57 C60 Si9 115.8(5) 2_556 . ?
C59 C60 Tm3 72.8(4) . . ?
C57 C60 Tm3 73.5(4) 2_556 . ?
Si9 C60 Tm3 130.8(4) . . ?
C59 C60 Tm3 73.4(4) . 2_556 ?
C57 C60 Tm3 73.1(4) 2_556 2_556 ?
Si9 C60 Tm3 135.8(3) . 2_556 ?
Tm3 C60 Tm3 93.34(18) . 2_556 ?
Si9 C61 H61A 109.5 . . ?
Si9 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
Si9 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
Si9 C62 H62A 109.5 . . ?
Si9 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
Si9 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
Si9 C63 H63A 109.5 . . ?
Si9 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
Si9 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C65 C64 C01A 132.1(7) . . ?
C65 C64 Si10 114.5(5) . . ?
C01A C64 Si10 113.4(5) . . ?
C65 C64 Tm4 72.3(4) . . ?
C01A C64 Tm4 73.2(4) . . ?
Si10 C64 Tm4 136.7(3) . . ?
C64 C65 C66 136.0(6) . . ?
C64 C65 Tm4 75.2(4) . . ?
C66 C65 Tm4 73.6(4) . . ?
C64 C65 H65 112.0 . . ?
C66 C65 H65 112.0 . . ?
Tm4 C65 H65 136.0 . . ?
C65 C66 C67 137.9(7) . . ?
C65 C66 Tm4 73.2(4) . . ?
C67 C66 Tm4 76.2(4) . . ?
C65 C66 H66 111.0 . . ?
C67 C66 H66 111.0 . . ?
Tm4 C66 H66 137.3 . . ?
C68 C67 C66 130.5(7) . . ?
C68 C67 Si11 114.5(5) . . ?
C66 C67 Si11 115.0(5) . . ?
C68 C67 Tm4 72.1(4) . . ?
C66 C67 Tm4 71.0(4) . . ?
Si11 C67 Tm4 139.7(3) . . ?
C69 C68 C67 137.1(7) . . ?
C69 C68 Tm4 74.8(4) . . ?
C67 C68 Tm4 75.5(4) . . ?
C69 C68 H68 111.4 . . ?
C67 C68 H68 111.4 . . ?
Tm4 C68 H68 134.5 . . ?
C68 C69 C70 134.3(7) . . ?
C68 C69 Tm4 73.3(4) . . ?
C70 C69 Tm4 73.2(4) . . ?
C68 C69 H69 112.8 . . ?
C70 C69 H69 112.8 . . ?
Tm4 C69 H69 137.9 . . ?
C69 C70 C01A 136.7(7) . . ?
C69 C70 Tm4 74.5(4) . . ?
C01A C70 Tm4 73.3(4) . . ?
C69 C70 H70 111.6 . . ?
C01A C70 H70 111.6 . . ?
Tm4 C70 H70 138.6 . . ?
Si10 C71 H71A 109.5 . . ?
Si10 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
Si10 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
Si10 C72 H72A 109.5 . . ?
Si10 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
Si10 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
Si10 C73 H73A 109.5 . . ?
Si10 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
Si10 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
Si11 C74 H74A 109.5 . . ?
Si11 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
Si11 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
Si11 C75 H75A 109.5 . . ?
Si11 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
Si11 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
Si11 C76 H76A 109.5 . . ?
Si11 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
Si11 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C80 C77 C78 137.9(7) 2_657 . ?
C80 C77 Tm4 78.0(4) 2_657 . ?
C78 C77 Tm4 75.0(4) . . ?
C80 C77 Tm4 71.3(4) 2_657 2_657 ?
C78 C77 Tm4 80.0(4) . 2_657 ?
Tm4 C77 Tm4 96.1(2) . 2_657 ?
C80 C77 H77 111.1 2_657 . ?
C78 C77 H77 111.1 . . ?
Tm4 C77 H77 130.4 . . ?
Tm4 C77 H77 133.4 2_657 . ?
C79 C78 C77 129.2(6) . . ?
C79 C78 Si12 115.0(5) . . ?
C77 C78 Si12 115.9(6) . . ?
C79 C78 Tm4 73.3(4) . . ?
C77 C78 Tm4 74.1(4) . . ?
Si12 C78 Tm4 131.1(3) . . ?
C79 C78 Tm4 73.0(4) . 2_657 ?
C77 C78 Tm4 70.9(4) . 2_657 ?
Si12 C78 Tm4 135.8(3) . 2_657 ?
Tm4 C78 Tm4 93.1(2) . 2_657 ?
C78 C79 C80 137.1(7) . . ?
C78 C79 Tm4 76.2(4) . . ?
C80 C79 Tm4 75.7(4) . . ?
C78 C79 Tm4 78.5(4) . 2_657 ?
C80 C79 Tm4 72.7(4) . 2_657 ?
Tm4 C79 Tm4 95.5(2) . 2_657 ?
C78 C79 H79 111.4 . . ?
C80 C79 H79 111.4 . . ?
Tm4 C79 H79 131.5 . . ?
Tm4 C79 H79 132.8 2_657 . ?
C77 C80 C79 135.8(7) 2_657 . ?
C77 C80 Tm4 78.7(4) 2_657 . ?
C79 C80 Tm4 73.4(4) . . ?
C77 C80 Tm4 71.8(4) 2_657 2_657 ?
C79 C80 Tm4 77.9(4) . 2_657 ?
Tm4 C80 Tm4 96.5(2) . 2_657 ?
C77 C80 H80 112.1 2_657 . ?
C79 C80 H80 112.1 . . ?
Tm4 C80 H80 129.7 . . ?
Tm4 C80 H80 133.8 2_657 . ?
Si12 C81 H81A 109.5 . . ?
Si12 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
Si12 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
Si12 C82 H82A 109.5 . . ?
Si12 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
Si12 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
Si12 C83 H83A 109.5 . . ?
Si12 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
Si12 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?

_refine_diff_density_max         5.079
_refine_diff_density_min         -2.082
_refine_diff_density_rms         0.177

